5-[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]pentyl]furan-2-carbaldehyde

C20H24N4O3 — CID 5273086

IUPAC5-[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]pentyl]furan-2-carbaldehyde
SMILESCc1cc(-c2nnn(C)n2)cc(C)c1OCCCCCc1ccc(C=O)o1
InChIInChI=1S/C20H24N4O3/c1-14-11-16(20-21-23-24(3)22-20)12-15(2)19(14)26-10-6-4-5-7-17-8-9-18(13-25)27-17/h8-9,11-13H,4-7,10H2,1-3H3
InChIKeySCXPVSANBMDOCW-UHFFFAOYSA-N
MW368.44 g/mol
LogP3.69
Rot. Bonds9

About 5-[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]pentyl]furan-2-carbaldehyde

5-[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]pentyl]furan-2-carbaldehyde (PubChem CID 5273086) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 5-[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]pentyl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]pentyl]furan-2-carbaldehyde
PubChem CID5273086
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name5-[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]pentyl]furan-2-carbaldehyde
SMILESCc1cc(-c2nnn(C)n2)cc(C)c1OCCCCCc1ccc(C=O)o1
InChIInChI=1S/C20H24N4O3/c1-14-11-16(20-21-23-24(3)22-20)12-15(2)19(14)26-10-6-4-5-7-17-8-9-18(13-25)27-17/h8-9,11-13H,4-7,10H2,1-3H3
InChIKeySCXPVSANBMDOCW-UHFFFAOYSA-N
XLogP3.69
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-ethoxy-3-[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]ethanone
CID 131955090
1-[5-[5-[2,6-Dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]pentyl]-2-furyl]ethanone
CID 5273085
1-[5-[3-[2,6-Dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]-2-furyl]ethanone
CID 5273087
3-[2-[3-(4-Octylphenoxy)-2-oxopropyl]tetrazol-5-yl]benzoic acid
CID 153933358
Methyl 3-[2-[3-(4-octylphenoxy)-2-oxopropyl]tetrazol-5-yl]benzoate
CID 155526324
5-[3,5-Dimethyl-4-[3-(5-methyl-2-furyl)propoxy]phenyl]-2-methyl-tetrazole
CID 5273088
[4-decoxy-3-(2H-tetrazol-5-ylmethyl)phenyl]-[3-(2H-tetrazol-5-yl)phenyl]methanone
CID 14739668
1,2,3,5-Oxatriazolium, 4-[4-[3-(5-acetyl-2-furanyl)propoxy]-3,5-dimethylphenyl]-2-methyl-
CID 5273090
1,2,3,5-Oxatriazolium, 4-[3,5-dimethyl-4-[3-(5-methyl-2-furanyl)propoxy]phenyl]-2-methyl-
CID 5273091
5-Propyl-2-[3-[2,6-dimethyl-4-(2-methyl-tetrazol-5-yl)phenoxy]-propyl]furan
CID 15954637
5-Ethyl-2-[3-[2,6-dimethyl-4-(2-methyl-tetrazol-5-yl)-phenoxy]-propyl]furan
CID 15954643
1-[4-Methoxy-3-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]phenyl]ethanone
CID 4781311

Frequently Asked Questions

What is the IUPAC name of 5-[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]pentyl]furan-2-carbaldehyde?
The IUPAC name of 5-[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]pentyl]furan-2-carbaldehyde (CID 5273086) is 5-[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]pentyl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]pentyl]furan-2-carbaldehyde?
The canonical SMILES for 5-[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]pentyl]furan-2-carbaldehyde is Cc1cc(-c2nnn(C)n2)cc(C)c1OCCCCCc1ccc(C=O)o1.
What is the InChIKey of 5-[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]pentyl]furan-2-carbaldehyde?
The InChIKey is SCXPVSANBMDOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-14-11-16(20-21-23-24(3)22-20)12-15(2)19(14)26-10-6-4-5-7-17-8-9-18(13-25)27-17/h8-9,11-13H,4-7,10H2,1-3H3.
What are the key properties of 5-[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]pentyl]furan-2-carbaldehyde?
5-[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]pentyl]furan-2-carbaldehyde has a molecular weight of 368.44 g/mol, XLogP of 3.69, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]pentyl]furan-2-carbaldehyde is sourced from PubChem (CID 5273086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).