[2-cyano-4-(3-methylpentyl)phenyl] 4-(4-pentylphenyl)benzoate

C31H35NO2 — CID 70629070

IUPAC[2-cyano-4-(3-methylpentyl)phenyl] 4-(4-pentylphenyl)benzoate
SMILESCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(CCC(C)CC)cc3C#N)cc2)cc1
InChIInChI=1S/C31H35NO2/c1-4-6-7-8-24-11-14-26(15-12-24)27-16-18-28(19-17-27)31(33)34-30-20-13-25(21-29(30)22-32)10-9-23(3)5-2/h11-21,23H,4-10H2,1-3H3
InChIKeyLNKHGGWLBNJFTE-UHFFFAOYSA-N
MW453.63 g/mol
LogP8.16
Rot. Bonds11

About [2-cyano-4-(3-methylpentyl)phenyl] 4-(4-pentylphenyl)benzoate

[2-cyano-4-(3-methylpentyl)phenyl] 4-(4-pentylphenyl)benzoate (PubChem CID 70629070) has the molecular formula C31H35NO2 and a molecular weight of 453.63 g/mol. Its IUPAC name is [2-cyano-4-(3-methylpentyl)phenyl] 4-(4-pentylphenyl)benzoate.

Molecular Properties

Compound Name[2-cyano-4-(3-methylpentyl)phenyl] 4-(4-pentylphenyl)benzoate
PubChem CID70629070
Molecular FormulaC31H35NO2
Molecular Weight453.63 g/mol
Exact Mass453.27
IUPAC Name[2-cyano-4-(3-methylpentyl)phenyl] 4-(4-pentylphenyl)benzoate
SMILESCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(CCC(C)CC)cc3C#N)cc2)cc1
InChIInChI=1S/C31H35NO2/c1-4-6-7-8-24-11-14-26(15-12-24)27-16-18-28(19-17-27)31(33)34-30-20-13-25(21-29(30)22-32)10-9-23(3)5-2/h11-21,23H,4-10H2,1-3H3
InChIKeyLNKHGGWLBNJFTE-UHFFFAOYSA-N
XLogP8.16
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.63
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(2-cyano-4-nonylphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 54042833
(2-cyano-4-pentylphenyl) 4-(4-hexylphenyl)benzoate
CID 54516684
[2-cyano-4-(2-methylpropyl)phenyl] 4-(4-heptylphenyl)benzoate
CID 70627749
(4-octylphenyl) 4-[3-cyano-4-[(6S)-6-methyloctoxy]phenyl]benzoate
CID 14474366
(2-cyano-4-hexylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate
CID 54281207
(2-cyano-4-decylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate
CID 54011730
(2-cyanophenyl) 4-heptylbenzoate
CID 70614006
(4-butyl-2-cyanophenyl) 3-cyano-4-heptoxybenzoate
CID 20571554
(4-cyano-2,3-difluorophenyl) 4-octylbenzoate
CID 23052108
2-methylbutyl 4-(4-octylphenyl)benzoate
CID 2851943
(4-cyano-2,5-dimethylphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 161279208
[2-cyano-4-(3-methylbutyl)phenyl] 4-(4-decylphenyl)cyclohexane-1-carboxylate
CID 70580335

Frequently Asked Questions

What is the IUPAC name of [2-cyano-4-(3-methylpentyl)phenyl] 4-(4-pentylphenyl)benzoate?
The IUPAC name of [2-cyano-4-(3-methylpentyl)phenyl] 4-(4-pentylphenyl)benzoate (CID 70629070) is [2-cyano-4-(3-methylpentyl)phenyl] 4-(4-pentylphenyl)benzoate.
What is the SMILES notation for [2-cyano-4-(3-methylpentyl)phenyl] 4-(4-pentylphenyl)benzoate?
The canonical SMILES for [2-cyano-4-(3-methylpentyl)phenyl] 4-(4-pentylphenyl)benzoate is CCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(CCC(C)CC)cc3C#N)cc2)cc1.
What is the InChIKey of [2-cyano-4-(3-methylpentyl)phenyl] 4-(4-pentylphenyl)benzoate?
The InChIKey is LNKHGGWLBNJFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO2/c1-4-6-7-8-24-11-14-26(15-12-24)27-16-18-28(19-17-27)31(33)34-30-20-13-25(21-29(30)22-32)10-9-23(3)5-2/h11-21,23H,4-10H2,1-3H3.
What are the key properties of [2-cyano-4-(3-methylpentyl)phenyl] 4-(4-pentylphenyl)benzoate?
[2-cyano-4-(3-methylpentyl)phenyl] 4-(4-pentylphenyl)benzoate has a molecular weight of 453.63 g/mol, XLogP of 8.16, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-4-(3-methylpentyl)phenyl] 4-(4-pentylphenyl)benzoate is sourced from PubChem (CID 70629070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).