(2-cyano-4-methylphenyl) 4-(4-decylcyclohexyl)benzoate

C31H41NO2 — CID 54211713

IUPAC(2-cyano-4-methylphenyl) 4-(4-decylcyclohexyl)benzoate
SMILESCCCCCCCCCCC1CCC(c2ccc(C(=O)Oc3ccc(C)cc3C#N)cc2)CC1
InChIInChI=1S/C31H41NO2/c1-3-4-5-6-7-8-9-10-11-25-13-15-26(16-14-25)27-17-19-28(20-18-27)31(33)34-30-21-12-24(2)22-29(30)23-32/h12,17-22,25-26H,3-11,13-16H2,1-2H3
InChIKeyPWKBCPTXHNUVAQ-UHFFFAOYSA-N
MW459.67 g/mol
LogP8.89
Rot. Bonds12

About (2-cyano-4-methylphenyl) 4-(4-decylcyclohexyl)benzoate

(2-cyano-4-methylphenyl) 4-(4-decylcyclohexyl)benzoate (PubChem CID 54211713) has the molecular formula C31H41NO2 and a molecular weight of 459.67 g/mol. Its IUPAC name is (2-cyano-4-methylphenyl) 4-(4-decylcyclohexyl)benzoate.

Molecular Properties

Compound Name(2-cyano-4-methylphenyl) 4-(4-decylcyclohexyl)benzoate
PubChem CID54211713
Molecular FormulaC31H41NO2
Molecular Weight459.67 g/mol
Exact Mass459.31
IUPAC Name(2-cyano-4-methylphenyl) 4-(4-decylcyclohexyl)benzoate
SMILESCCCCCCCCCCC1CCC(c2ccc(C(=O)Oc3ccc(C)cc3C#N)cc2)CC1
InChIInChI=1S/C31H41NO2/c1-3-4-5-6-7-8-9-10-11-25-13-15-26(16-14-25)27-17-19-28(20-18-27)31(33)34-30-21-12-24(2)22-29(30)23-32/h12,17-22,25-26H,3-11,13-16H2,1-2H3
InChIKeyPWKBCPTXHNUVAQ-UHFFFAOYSA-N
XLogP8.89
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.67
LogP ≤ 58.89
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-methylphenyl) 4-(4-propylcyclohexyl)benzoate
CID 54145493
(4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)benzoate
CID 19103692
(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784
(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate
CID 20544641
5-(4-hexylcyclohexyl)-2-methoxybenzonitrile
CID 141494604
[4-(4-cyano-3-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)benzoate
CID 102413899
[2-cyano-4-[2-(4-heptylcyclohexyl)ethyl]phenyl] 4-hexoxybenzoate
CID 54375017
[2-cyano-4-(4-nonylcyclohexyl)phenyl] trifluoromethanesulfonate
CID 174961393
methyl 5-[4-(4-butylcyclohexyl)benzoyl]oxy-2-cyanobenzoate
CID 89354051
[4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate
CID 23334690
(2-cyano-4-pentylphenyl) 4-(4-methylphenyl)cyclohexane-1-carboxylate
CID 70581533
2-hydroxy-5-(4-nonylcyclohexyl)benzonitrile
CID 141494504

Frequently Asked Questions

What is the IUPAC name of (2-cyano-4-methylphenyl) 4-(4-decylcyclohexyl)benzoate?
The IUPAC name of (2-cyano-4-methylphenyl) 4-(4-decylcyclohexyl)benzoate (CID 54211713) is (2-cyano-4-methylphenyl) 4-(4-decylcyclohexyl)benzoate.
What is the SMILES notation for (2-cyano-4-methylphenyl) 4-(4-decylcyclohexyl)benzoate?
The canonical SMILES for (2-cyano-4-methylphenyl) 4-(4-decylcyclohexyl)benzoate is CCCCCCCCCCC1CCC(c2ccc(C(=O)Oc3ccc(C)cc3C#N)cc2)CC1.
What is the InChIKey of (2-cyano-4-methylphenyl) 4-(4-decylcyclohexyl)benzoate?
The InChIKey is PWKBCPTXHNUVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41NO2/c1-3-4-5-6-7-8-9-10-11-25-13-15-26(16-14-25)27-17-19-28(20-18-27)31(33)34-30-21-12-24(2)22-29(30)23-32/h12,17-22,25-26H,3-11,13-16H2,1-2H3.
What are the key properties of (2-cyano-4-methylphenyl) 4-(4-decylcyclohexyl)benzoate?
(2-cyano-4-methylphenyl) 4-(4-decylcyclohexyl)benzoate has a molecular weight of 459.67 g/mol, XLogP of 8.89, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-4-methylphenyl) 4-(4-decylcyclohexyl)benzoate is sourced from PubChem (CID 54211713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).