4-[3-cyano-4-(8-methyldecoxy)phenyl]benzoic acid

C25H31NO3 — CID 139681091

IUPAC4-[3-cyano-4-(8-methyldecoxy)phenyl]benzoic acid
SMILESCCC(C)CCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1C#N
InChIInChI=1S/C25H31NO3/c1-3-19(2)9-7-5-4-6-8-16-29-24-15-14-22(17-23(24)18-26)20-10-12-21(13-11-20)25(27)28/h10-15,17,19H,3-9,16H2,1-2H3,(H,27,28)
InChIKeyBJGUKFNPLAMJAG-UHFFFAOYSA-N
MW393.53 g/mol
LogP6.69
Rot. Bonds12

About 4-[3-cyano-4-(8-methyldecoxy)phenyl]benzoic acid

4-[3-cyano-4-(8-methyldecoxy)phenyl]benzoic acid (PubChem CID 139681091) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is 4-[3-cyano-4-(8-methyldecoxy)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-cyano-4-(8-methyldecoxy)phenyl]benzoic acid
PubChem CID139681091
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Name4-[3-cyano-4-(8-methyldecoxy)phenyl]benzoic acid
SMILESCCC(C)CCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1C#N
InChIInChI=1S/C25H31NO3/c1-3-19(2)9-7-5-4-6-8-16-29-24-15-14-22(17-23(24)18-26)20-10-12-21(13-11-20)25(27)28/h10-15,17,19H,3-9,16H2,1-2H3,(H,27,28)
InChIKeyBJGUKFNPLAMJAG-UHFFFAOYSA-N
XLogP6.69
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-octylphenyl) 4-[3-cyano-4-[(6S)-6-methyloctoxy]phenyl]benzoate
CID 14474366
decyl 4-[3-fluoro-4-[(6S)-6-methyloctoxy]phenyl]benzoate
CID 14692467
4-[4-(4-methylhexyl)phenyl]benzoic acid
CID 19028475
1-[4-[4-(6-methyloctoxy)phenyl]phenyl]ethanone
CID 150349421
4-[4-(2-methylbutoxy)-3-nitrophenyl]benzoic acid
CID 18328399
4-(3-fluoro-4-heptoxyphenyl)benzoic acid
CID 54109245
4-(3-amino-4-octoxyphenyl)benzoic acid
CID 22131860
4-(3-fluoro-4-hexoxyphenyl)benzoic acid
CID 54340941
4-[(4S)-4-methylhexoxy]benzoic acid;hydrochloride
CID 67933335
2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-4-carboxylic acid
CID 11616351
4-(3-nitro-4-tridecoxyphenyl)benzoic acid
CID 102475920
2-(3-cyano-4-hexoxyphenyl)pyridine-3-carboxylic acid
CID 68701412

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-4-(8-methyldecoxy)phenyl]benzoic acid?
The IUPAC name of 4-[3-cyano-4-(8-methyldecoxy)phenyl]benzoic acid (CID 139681091) is 4-[3-cyano-4-(8-methyldecoxy)phenyl]benzoic acid.
What is the SMILES notation for 4-[3-cyano-4-(8-methyldecoxy)phenyl]benzoic acid?
The canonical SMILES for 4-[3-cyano-4-(8-methyldecoxy)phenyl]benzoic acid is CCC(C)CCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1C#N.
What is the InChIKey of 4-[3-cyano-4-(8-methyldecoxy)phenyl]benzoic acid?
The InChIKey is BJGUKFNPLAMJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3/c1-3-19(2)9-7-5-4-6-8-16-29-24-15-14-22(17-23(24)18-26)20-10-12-21(13-11-20)25(27)28/h10-15,17,19H,3-9,16H2,1-2H3,(H,27,28).
What are the key properties of 4-[3-cyano-4-(8-methyldecoxy)phenyl]benzoic acid?
4-[3-cyano-4-(8-methyldecoxy)phenyl]benzoic acid has a molecular weight of 393.53 g/mol, XLogP of 6.69, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-4-(8-methyldecoxy)phenyl]benzoic acid is sourced from PubChem (CID 139681091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).