(2-cyano-4-pentylphenyl) 4-(4-hexylphenyl)benzoate

C31H35NO2 — CID 54516684

IUPAC(2-cyano-4-pentylphenyl) 4-(4-hexylphenyl)benzoate
SMILESCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(CCCCC)cc3C#N)cc2)cc1
InChIInChI=1S/C31H35NO2/c1-3-5-7-9-10-24-12-15-26(16-13-24)27-17-19-28(20-18-27)31(33)34-30-21-14-25(11-8-6-4-2)22-29(30)23-32/h12-22H,3-11H2,1-2H3
InChIKeyYMXDGDTUIKAHGB-UHFFFAOYSA-N
MW453.63 g/mol
LogP8.30
Rot. Bonds12

About (2-cyano-4-pentylphenyl) 4-(4-hexylphenyl)benzoate

(2-cyano-4-pentylphenyl) 4-(4-hexylphenyl)benzoate (PubChem CID 54516684) has the molecular formula C31H35NO2 and a molecular weight of 453.63 g/mol. Its IUPAC name is (2-cyano-4-pentylphenyl) 4-(4-hexylphenyl)benzoate.

Molecular Properties

Compound Name(2-cyano-4-pentylphenyl) 4-(4-hexylphenyl)benzoate
PubChem CID54516684
Molecular FormulaC31H35NO2
Molecular Weight453.63 g/mol
Exact Mass453.27
IUPAC Name(2-cyano-4-pentylphenyl) 4-(4-hexylphenyl)benzoate
SMILESCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(CCCCC)cc3C#N)cc2)cc1
InChIInChI=1S/C31H35NO2/c1-3-5-7-9-10-24-12-15-26(16-13-24)27-17-19-28(20-18-27)31(33)34-30-21-14-25(11-8-6-4-2)22-29(30)23-32/h12-22H,3-11H2,1-2H3
InChIKeyYMXDGDTUIKAHGB-UHFFFAOYSA-N
XLogP8.30
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.63
LogP ≤ 58.30
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-(2-methylpropyl)phenyl] 4-(4-heptylphenyl)benzoate
CID 70627749
[2-cyano-4-(3-methylpentyl)phenyl] 4-(4-pentylphenyl)benzoate
CID 70629070
(2-cyano-4-nonylphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 54042833
(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
[4-(4-cyano-2,3-difluorophenoxy)carbonylphenyl] 4-heptylbenzoate
CID 23052017
(4-pentylphenyl) 3-cyano-4-octoxybenzoate
CID 71386439
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
(4-octylphenyl) 4-[3-cyano-4-[(6S)-6-methyloctoxy]phenyl]benzoate
CID 14474366

Frequently Asked Questions

What is the IUPAC name of (2-cyano-4-pentylphenyl) 4-(4-hexylphenyl)benzoate?
The IUPAC name of (2-cyano-4-pentylphenyl) 4-(4-hexylphenyl)benzoate (CID 54516684) is (2-cyano-4-pentylphenyl) 4-(4-hexylphenyl)benzoate.
What is the SMILES notation for (2-cyano-4-pentylphenyl) 4-(4-hexylphenyl)benzoate?
The canonical SMILES for (2-cyano-4-pentylphenyl) 4-(4-hexylphenyl)benzoate is CCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(CCCCC)cc3C#N)cc2)cc1.
What is the InChIKey of (2-cyano-4-pentylphenyl) 4-(4-hexylphenyl)benzoate?
The InChIKey is YMXDGDTUIKAHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO2/c1-3-5-7-9-10-24-12-15-26(16-13-24)27-17-19-28(20-18-27)31(33)34-30-21-14-25(11-8-6-4-2)22-29(30)23-32/h12-22H,3-11H2,1-2H3.
What are the key properties of (2-cyano-4-pentylphenyl) 4-(4-hexylphenyl)benzoate?
(2-cyano-4-pentylphenyl) 4-(4-hexylphenyl)benzoate has a molecular weight of 453.63 g/mol, XLogP of 8.30, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-4-pentylphenyl) 4-(4-hexylphenyl)benzoate is sourced from PubChem (CID 54516684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).