methane;1-methyl-4-(4-octoxyphenyl)benzene;6-octoxy-2,3-dihydro-1H-indole-2-carbaldehyde;4-[5-(4-pentoxyphenyl)furan-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,3-oxazol-2-yl]benzaldehyde;4-[4-(4-pentoxyphenyl)phenyl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,3,4-thiadiazol-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)thiophen-2-yl]benzaldehyde

C169H187N5O18S2 — CID 157319831

IUPACmethane;1-methyl-4-(4-octoxyphenyl)benzene;6-octoxy-2,3-dihydro-1H-indole-2-carbaldehyde;4-[5-(4-pentoxyphenyl)furan-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,3-oxazol-2-yl]benzaldehyde;4-[4-(4-pentoxyphenyl)phenyl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,3,4-thiadiazol-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)thiophen-2-yl]benzaldehyde
SMILESC.CCCCCCCCOc1ccc(-c2ccc(C)cc2)cc1.CCCCCCCCOc1ccc2c(c1)NC(C=O)C2.CCCCCOc1ccc(-c2cc(-c3ccc(C=O)cc3)no2)cc1.CCCCCOc1ccc(-c2ccc(-c3ccc(C=O)cc3)cc2)cc1.CCCCCOc1ccc(-c2ccc(-c3ccc(C=O)cc3)o2)cc1.CCCCCOc1ccc(-c2ccc(-c3ccc(C=O)cc3)s2)cc1.CCCCCOc1ccc(-c2cnc(-c3ccc(C=O)cc3)o2)cc1.CCCCCOc1ccc(-c2nnc(-c3ccc(C=O)cc3)s2)cc1
InChIInChI=1S/C24H24O2.C22H22O3.C22H22O2S.2C21H21NO3.C21H28O.C20H20N2O2S.C17H25NO2.CH4/c1-2-3-4-17-26-24-15-13-23(14-16-24)22-11-9-21(10-12-22)20-7-5-19(18-25)6-8-20;2*1-2-3-4-15-24-20-11-9-19(10-12-20)22-14-13-21(25-22)18-7-5-17(16-23)6-8-18;1-2-3-4-13-24-19-11-9-17(10-12-19)20-14-22-21(25-20)18-7-5-16(15-23)6-8-18;1-2-3-4-13-24-19-11-9-18(10-12-19)21-14-20(22-25-21)17-7-5-16(15-23)6-8-17;1-3-4-5-6-7-8-17-22-21-15-13-20(14-16-21)19-11-9-18(2)10-12-19;1-2-3-4-13-24-18-11-9-17(10-12-18)20-22-21-19(25-20)16-7-5-15(14-23)6-8-16;1-2-3-4-5-6-7-10-20-16-9-8-14-11-15(13-19)18-17(14)12-16;/h5-16,18H,2-4,17H2,1H3;2*5-14,16H,2-4,15H2,1H3;2*5-12,14-15H,2-4,13H2,1H3;9-16H,3-8,17H2,1-2H3;5-12,14H,2-4,13H2,1H3;8-9,12-13,15,18H,2-7,10-11H2,1H3;1H4
InChIKeyBEAKRVOXSOMFIM-UHFFFAOYSA-N
MW2640.51 g/mol
LogP45.89
Rot. Bonds66

About methane;1-methyl-4-(4-octoxyphenyl)benzene;6-octoxy-2,3-dihydro-1H-indole-2-carbaldehyde;4-[5-(4-pentoxyphenyl)furan-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,3-oxazol-2-yl]benzaldehyde;4-[4-(4-pentoxyphenyl)phenyl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,3,4-thiadiazol-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)thiophen-2-yl]benzaldehyde

methane;1-methyl-4-(4-octoxyphenyl)benzene;6-octoxy-2,3-dihydro-1H-indole-2-carbaldehyde;4-[5-(4-pentoxyphenyl)furan-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,3-oxazol-2-yl]benzaldehyde;4-[4-(4-pentoxyphenyl)phenyl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,3,4-thiadiazol-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)thiophen-2-yl]benzaldehyde (PubChem CID 157319831) has the molecular formula C169H187N5O18S2 and a molecular weight of 2640.51 g/mol. Its IUPAC name is methane;1-methyl-4-(4-octoxyphenyl)benzene;6-octoxy-2,3-dihydro-1H-indole-2-carbaldehyde;4-[5-(4-pentoxyphenyl)furan-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,3-oxazol-2-yl]benzaldehyde;4-[4-(4-pentoxyphenyl)phenyl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,3,4-thiadiazol-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)thiophen-2-yl]benzaldehyde.

Molecular Properties

Compound Namemethane;1-methyl-4-(4-octoxyphenyl)benzene;6-octoxy-2,3-dihydro-1H-indole-2-carbaldehyde;4-[5-(4-pentoxyphenyl)furan-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,3-oxazol-2-yl]benzaldehyde;4-[4-(4-pentoxyphenyl)phenyl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,3,4-thiadiazol-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)thiophen-2-yl]benzaldehyde
PubChem CID157319831
Molecular FormulaC169H187N5O18S2
Molecular Weight2640.51 g/mol
Exact Mass2638.33
IUPAC Namemethane;1-methyl-4-(4-octoxyphenyl)benzene;6-octoxy-2,3-dihydro-1H-indole-2-carbaldehyde;4-[5-(4-pentoxyphenyl)furan-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,3-oxazol-2-yl]benzaldehyde;4-[4-(4-pentoxyphenyl)phenyl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,3,4-thiadiazol-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)thiophen-2-yl]benzaldehyde
SMILESC.CCCCCCCCOc1ccc(-c2ccc(C)cc2)cc1.CCCCCCCCOc1ccc2c(c1)NC(C=O)C2.CCCCCOc1ccc(-c2cc(-c3ccc(C=O)cc3)no2)cc1.CCCCCOc1ccc(-c2ccc(-c3ccc(C=O)cc3)cc2)cc1.CCCCCOc1ccc(-c2ccc(-c3ccc(C=O)cc3)o2)cc1.CCCCCOc1ccc(-c2ccc(-c3ccc(C=O)cc3)s2)cc1.CCCCCOc1ccc(-c2cnc(-c3ccc(C=O)cc3)o2)cc1.CCCCCOc1ccc(-c2nnc(-c3ccc(C=O)cc3)s2)cc1
InChIInChI=1S/C24H24O2.C22H22O3.C22H22O2S.2C21H21NO3.C21H28O.C20H20N2O2S.C17H25NO2.CH4/c1-2-3-4-17-26-24-15-13-23(14-16-24)22-11-9-21(10-12-22)20-7-5-19(18-25)6-8-20;2*1-2-3-4-15-24-20-11-9-19(10-12-20)22-14-13-21(25-22)18-7-5-17(16-23)6-8-18;1-2-3-4-13-24-19-11-9-17(10-12-19)20-14-22-21(25-20)18-7-5-16(15-23)6-8-18;1-2-3-4-13-24-19-11-9-18(10-12-19)21-14-20(22-25-21)17-7-5-16(15-23)6-8-17;1-3-4-5-6-7-8-17-22-21-15-13-20(14-16-21)19-11-9-18(2)10-12-19;1-2-3-4-13-24-18-11-9-17(10-12-18)20-22-21-19(25-20)16-7-5-15(14-23)6-8-16;1-2-3-4-5-6-7-10-20-16-9-8-14-11-15(13-19)18-17(14)12-16;/h5-16,18H,2-4,17H2,1H3;2*5-14,16H,2-4,15H2,1H3;2*5-12,14-15H,2-4,13H2,1H3;9-16H,3-8,17H2,1-2H3;5-12,14H,2-4,13H2,1H3;8-9,12-13,15,18H,2-7,10-11H2,1H3;1H4
InChIKeyBEAKRVOXSOMFIM-UHFFFAOYSA-N
XLogP45.89
TPSA296.34 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds66
Heavy Atoms194
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002640.51
LogP ≤ 545.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methane;1-methyl-4-(4-octoxyphenyl)benzene;6-octoxy-2,3-dihydro-1H-indole-2-carbaldehyde;4-[5-(4-pentoxyphenyl)furan-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,3-oxazol-2-yl]benzaldehyde;4-[4-(4-pentoxyphenyl)phenyl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,3,4-thiadiazol-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)thiophen-2-yl]benzaldehyde with MolForge

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Related Compounds

1-Methyl-4-(4-octoxyphenyl)benzene;4-[5-(4-pentoxyphenyl)furan-2-yl]benzaldehyde;4-[2-(4-pentoxyphenyl)-1,3-oxazol-5-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,3,4-thiadiazol-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)thiophen-2-yl]benzaldehyde
CID 158060761
1-Methyl-4-(4-octoxyphenyl)benzene;4-[5-(4-pentoxyphenyl)furan-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,3-oxazol-2-yl]benzaldehyde;4-[4-(4-pentoxyphenyl)phenyl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,3,4-thiadiazol-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)thiophen-2-yl]benzaldehyde
CID 158127365
1-methyl-4-(4-octoxyphenyl)benzene;5-octoxy-2,3-dihydro-1H-indene;4-[5-(4-pentoxyphenyl)furan-2-yl]benzaldehyde;4-[2-(4-pentoxyphenyl)-1,3-oxazol-5-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzaldehyde;4-[4-(4-pentoxyphenyl)phenyl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,3,4-thiadiazol-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)thiophen-2-yl]benzaldehyde
CID 158698161
4-[5-(4-Pentoxyphenyl)furan-2-yl]benzaldehyde;4-[2-(4-pentoxyphenyl)-1,3-oxazol-5-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,3,4-thiadiazol-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)thiophen-2-yl]benzaldehyde
CID 159695418
1-Methyl-4-(4-octoxyphenyl)benzene;4-[5-(4-methylphenyl)-1,3-oxazol-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)furan-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzaldehyde;4-[4-(4-pentoxyphenyl)phenyl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,3,4-thiadiazol-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)thiophen-2-yl]benzaldehyde
CID 160190772
1-Methyl-4-(4-octoxyphenyl)benzene;4-[5-(4-methylphenyl)furan-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,3-oxazol-2-yl]benzaldehyde;4-[4-(4-pentoxyphenyl)phenyl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,3,4-thiadiazol-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)thiophen-2-yl]benzaldehyde
CID 161179928
1-methyl-4-(4-octoxyphenyl)benzene;4-[2-(4-methylphenyl)-1,3-oxazol-5-yl]benzaldehyde;5-octoxy-2,3-dihydro-1H-indene;4-[5-(4-pentoxyphenyl)furan-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzaldehyde;4-[4-(4-pentoxyphenyl)phenyl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,3,4-thiadiazol-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)thiophen-2-yl]benzaldehyde
CID 162042981

Frequently Asked Questions

What is the IUPAC name of methane;1-methyl-4-(4-octoxyphenyl)benzene;6-octoxy-2,3-dihydro-1H-indole-2-carbaldehyde;4-[5-(4-pentoxyphenyl)furan-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,3-oxazol-2-yl]benzaldehyde;4-[4-(4-pentoxyphenyl)phenyl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,3,4-thiadiazol-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)thiophen-2-yl]benzaldehyde?
The IUPAC name of methane;1-methyl-4-(4-octoxyphenyl)benzene;6-octoxy-2,3-dihydro-1H-indole-2-carbaldehyde;4-[5-(4-pentoxyphenyl)furan-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,3-oxazol-2-yl]benzaldehyde;4-[4-(4-pentoxyphenyl)phenyl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,3,4-thiadiazol-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)thiophen-2-yl]benzaldehyde (CID 157319831) is methane;1-methyl-4-(4-octoxyphenyl)benzene;6-octoxy-2,3-dihydro-1H-indole-2-carbaldehyde;4-[5-(4-pentoxyphenyl)furan-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,3-oxazol-2-yl]benzaldehyde;4-[4-(4-pentoxyphenyl)phenyl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,3,4-thiadiazol-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)thiophen-2-yl]benzaldehyde.
What is the SMILES notation for methane;1-methyl-4-(4-octoxyphenyl)benzene;6-octoxy-2,3-dihydro-1H-indole-2-carbaldehyde;4-[5-(4-pentoxyphenyl)furan-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,3-oxazol-2-yl]benzaldehyde;4-[4-(4-pentoxyphenyl)phenyl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,3,4-thiadiazol-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)thiophen-2-yl]benzaldehyde?
The canonical SMILES for methane;1-methyl-4-(4-octoxyphenyl)benzene;6-octoxy-2,3-dihydro-1H-indole-2-carbaldehyde;4-[5-(4-pentoxyphenyl)furan-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,3-oxazol-2-yl]benzaldehyde;4-[4-(4-pentoxyphenyl)phenyl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,3,4-thiadiazol-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)thiophen-2-yl]benzaldehyde is C.CCCCCCCCOc1ccc(-c2ccc(C)cc2)cc1.CCCCCCCCOc1ccc2c(c1)NC(C=O)C2.CCCCCOc1ccc(-c2cc(-c3ccc(C=O)cc3)no2)cc1.CCCCCOc1ccc(-c2ccc(-c3ccc(C=O)cc3)cc2)cc1.CCCCCOc1ccc(-c2ccc(-c3ccc(C=O)cc3)o2)cc1.CCCCCOc1ccc(-c2ccc(-c3ccc(C=O)cc3)s2)cc1.CCCCCOc1ccc(-c2cnc(-c3ccc(C=O)cc3)o2)cc1.CCCCCOc1ccc(-c2nnc(-c3ccc(C=O)cc3)s2)cc1.
What is the InChIKey of methane;1-methyl-4-(4-octoxyphenyl)benzene;6-octoxy-2,3-dihydro-1H-indole-2-carbaldehyde;4-[5-(4-pentoxyphenyl)furan-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,3-oxazol-2-yl]benzaldehyde;4-[4-(4-pentoxyphenyl)phenyl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,3,4-thiadiazol-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)thiophen-2-yl]benzaldehyde?
The InChIKey is BEAKRVOXSOMFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O2.C22H22O3.C22H22O2S.2C21H21NO3.C21H28O.C20H20N2O2S.C17H25NO2.CH4/c1-2-3-4-17-26-24-15-13-23(14-16-24)22-11-9-21(10-12-22)20-7-5-19(18-25)6-8-20;2*1-2-3-4-15-24-20-11-9-19(10-12-20)22-14-13-21(25-22)18-7-5-17(16-23)6-8-18;1-2-3-4-13-24-19-11-9-17(10-12-19)20-14-22-21(25-20)18-7-5-16(15-23)6-8-18;1-2-3-4-13-24-19-11-9-18(10-12-19)21-14-20(22-25-21)17-7-5-16(15-23)6-8-17;1-3-4-5-6-7-8-17-22-21-15-13-20(14-16-21)19-11-9-18(2)10-12-19;1-2-3-4-13-24-18-11-9-17(10-12-18)20-22-21-19(25-20)16-7-5-15(14-23)6-8-16;1-2-3-4-5-6-7-10-20-16-9-8-14-11-15(13-19)18-17(14)12-16;/h5-16,18H,2-4,17H2,1H3;2*5-14,16H,2-4,15H2,1H3;2*5-12,14-15H,2-4,13H2,1H3;9-16H,3-8,17H2,1-2H3;5-12,14H,2-4,13H2,1H3;8-9,12-13,15,18H,2-7,10-11H2,1H3;1H4.
What are the key properties of methane;1-methyl-4-(4-octoxyphenyl)benzene;6-octoxy-2,3-dihydro-1H-indole-2-carbaldehyde;4-[5-(4-pentoxyphenyl)furan-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,3-oxazol-2-yl]benzaldehyde;4-[4-(4-pentoxyphenyl)phenyl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,3,4-thiadiazol-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)thiophen-2-yl]benzaldehyde?
methane;1-methyl-4-(4-octoxyphenyl)benzene;6-octoxy-2,3-dihydro-1H-indole-2-carbaldehyde;4-[5-(4-pentoxyphenyl)furan-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,3-oxazol-2-yl]benzaldehyde;4-[4-(4-pentoxyphenyl)phenyl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,3,4-thiadiazol-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)thiophen-2-yl]benzaldehyde has a molecular weight of 2640.51 g/mol, XLogP of 45.89, 66 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-methyl-4-(4-octoxyphenyl)benzene;6-octoxy-2,3-dihydro-1H-indole-2-carbaldehyde;4-[5-(4-pentoxyphenyl)furan-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,3-oxazol-2-yl]benzaldehyde;4-[4-(4-pentoxyphenyl)phenyl]benzaldehyde;4-[5-(4-pentoxyphenyl)-1,3,4-thiadiazol-2-yl]benzaldehyde;4-[5-(4-pentoxyphenyl)thiophen-2-yl]benzaldehyde is sourced from PubChem (CID 157319831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).