(4-pentylphenyl) 3-cyano-4-octoxybenzoate

C27H35NO3 — CID 71386439

IUPAC(4-pentylphenyl) 3-cyano-4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(CCCCC)cc2)cc1C#N
InChIInChI=1S/C27H35NO3/c1-3-5-7-8-9-11-19-30-26-18-15-23(20-24(26)21-28)27(29)31-25-16-13-22(14-17-25)12-10-6-4-2/h13-18,20H,3-12,19H2,1-2H3
InChIKeyDLKPYBJCMKGBTP-UHFFFAOYSA-N
MW421.58 g/mol
LogP7.25
Rot. Bonds14

About (4-pentylphenyl) 3-cyano-4-octoxybenzoate

(4-pentylphenyl) 3-cyano-4-octoxybenzoate (PubChem CID 71386439) has the molecular formula C27H35NO3 and a molecular weight of 421.58 g/mol. Its IUPAC name is (4-pentylphenyl) 3-cyano-4-octoxybenzoate.

Molecular Properties

Compound Name(4-pentylphenyl) 3-cyano-4-octoxybenzoate
PubChem CID71386439
Molecular FormulaC27H35NO3
Molecular Weight421.58 g/mol
Exact Mass421.26
IUPAC Name(4-pentylphenyl) 3-cyano-4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(CCCCC)cc2)cc1C#N
InChIInChI=1S/C27H35NO3/c1-3-5-7-8-9-11-19-30-26-18-15-23(20-24(26)21-28)27(29)31-25-16-13-22(14-17-25)12-10-6-4-2/h13-18,20H,3-12,19H2,1-2H3
InChIKeyDLKPYBJCMKGBTP-UHFFFAOYSA-N
XLogP7.25
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.58
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-butyl-2-cyanophenyl) 3-cyano-4-heptoxybenzoate
CID 20571554
(4-octylphenyl) 4-[3-cyano-4-[(6S)-6-methyloctoxy]phenyl]benzoate
CID 14474366
[4-(4-cyano-2,3-difluorophenoxy)carbonylphenyl] 4-heptylbenzoate
CID 23052017
(4-hexylphenyl) 4-(4-cyanobenzoyl)oxy-3-methoxybenzoate
CID 71410617
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
(4-butylphenyl) 3-fluoro-4-pentoxybenzoate
CID 71386435
bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 102070228
(2-cyano-4-pentylphenyl) 4-(4-hexylphenyl)benzoate
CID 54516684
[4-(4-cyanophenyl)phenyl] 3,4-dihexoxybenzoate
CID 102384256
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041

Frequently Asked Questions

What is the IUPAC name of (4-pentylphenyl) 3-cyano-4-octoxybenzoate?
The IUPAC name of (4-pentylphenyl) 3-cyano-4-octoxybenzoate (CID 71386439) is (4-pentylphenyl) 3-cyano-4-octoxybenzoate.
What is the SMILES notation for (4-pentylphenyl) 3-cyano-4-octoxybenzoate?
The canonical SMILES for (4-pentylphenyl) 3-cyano-4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(CCCCC)cc2)cc1C#N.
What is the InChIKey of (4-pentylphenyl) 3-cyano-4-octoxybenzoate?
The InChIKey is DLKPYBJCMKGBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO3/c1-3-5-7-8-9-11-19-30-26-18-15-23(20-24(26)21-28)27(29)31-25-16-13-22(14-17-25)12-10-6-4-2/h13-18,20H,3-12,19H2,1-2H3.
What are the key properties of (4-pentylphenyl) 3-cyano-4-octoxybenzoate?
(4-pentylphenyl) 3-cyano-4-octoxybenzoate has a molecular weight of 421.58 g/mol, XLogP of 7.25, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentylphenyl) 3-cyano-4-octoxybenzoate is sourced from PubChem (CID 71386439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).