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 — IUPAC name, SMILES, InChIKey & properties

Name: 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 — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 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

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 (PubChem CID 158060761) has the molecular formula C127H134N4O14S2 and a molecular weight of 2004.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	158060761
Molecular Formula	C127H134N4O14S2
Molecular Weight	2004.62 g/mol
Exact Mass	2002.93
IUPAC Name	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
SMILES	CCCCCCCCOc1ccc(-c2ccc(C)cc2)cc1.CCCCCOc1ccc(-c2cc(-c3ccc(C=O)cc3)no2)cc1.CCCCCOc1ccc(-c2ccc(-c3ccc(C=O)cc3)o2)cc1.CCCCCOc1ccc(-c2ccc(-c3ccc(C=O)cc3)s2)cc1.CCCCCOc1ccc(-c2ncc(-c3ccc(C=O)cc3)o2)cc1.CCCCCOc1ccc(-c2nnc(-c3ccc(C=O)cc3)s2)cc1
InChI	InChI=1S/C22H22O3.C22H22O2S.2C21H21NO3.C21H28O.C20H20N2O2S/c21-2-3-4-15-24-20-11-9-19(10-12-20)22-14-13-21(25-22)18-7-5-17(16-23)6-8-18;1-2-3-4-13-24-19-11-9-18(10-12-19)21-22-14-20(25-21)17-7-5-16(15-23)6-8-17;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/h25-14,16H,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
InChIKey	FKPMGAIFCUAVDQ-UHFFFAOYSA-N
XLogP	34.89
TPSA	231.71 Å²
H-Bond Donors
H-Bond Acceptors	20
Rotatable Bonds	49
Heavy Atoms	147
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2004.62
LogP ≤ 5	34.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCCCCCCOc1ccc(-c2ccc(C)cc2)cc1.CCCCCOc1ccc(-c2cc(-c3ccc(C=O)cc3)no2)cc1.CCCCCOc1ccc(-c2ccc(-c3ccc(C=O)cc3)o2)cc1.CCCCCOc1ccc(-c2ccc(-c3ccc(C=O)cc3)s2)cc1.CCCCCOc1ccc(-c2ncc(-c3ccc(C=O)cc3)o2)cc1.CCCCCOc1ccc(-c2nnc(-c3ccc(C=O)cc3)s2)cc1.

What is the InChIKey of 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?

The InChIKey is FKPMGAIFCUAVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O3.C22H22O2S.2C21H21NO3.C21H28O.C20H20N2O2S/c2*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;1-2-3-4-13-24-19-11-9-18(10-12-19)21-22-14-20(25-21)17-7-5-16(15-23)6-8-17;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/h2*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.

What are the key properties of 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?

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158060761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).