(4-cyano-3-methylphenyl) 4-methylbenzoate

C16H13NO2 — CID 145215466

IUPAC(4-cyano-3-methylphenyl) 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C#N)c(C)c2)cc1
InChIInChI=1S/C16H13NO2/c1-11-3-5-13(6-4-11)16(18)19-15-8-7-14(10-17)12(2)9-15/h3-9H,1-2H3
InChIKeyKOKKUFUCPNJROO-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.39
Rot. Bonds2

About (4-cyano-3-methylphenyl) 4-methylbenzoate

(4-cyano-3-methylphenyl) 4-methylbenzoate (PubChem CID 145215466) has the molecular formula C16H13NO2 and a molecular weight of 251.28 g/mol. Its IUPAC name is (4-cyano-3-methylphenyl) 4-methylbenzoate.

Molecular Properties

Compound Name(4-cyano-3-methylphenyl) 4-methylbenzoate
PubChem CID145215466
Molecular FormulaC16H13NO2
Molecular Weight251.28 g/mol
Exact Mass251.09
IUPAC Name(4-cyano-3-methylphenyl) 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C#N)c(C)c2)cc1
InChIInChI=1S/C16H13NO2/c1-11-3-5-13(6-4-11)16(18)19-15-8-7-14(10-17)12(2)9-15/h3-9H,1-2H3
InChIKeyKOKKUFUCPNJROO-UHFFFAOYSA-N
XLogP3.39
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-3-methylphenyl) 4-(4-methylcyclohexyl)benzoate
CID 145215491
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
(3-fluoro-4-methylphenyl) 4-methylbenzoate
CID 22944687
[4-(4-hydroxybenzoyl)oxy-2-methylphenyl] 4-methylbenzoate
CID 54342277
[4-(4-acetyloxy-2-methylphenoxy)carbonylphenyl] 4-methylbenzoate
CID 58960600
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
(4-cyano-2,6-dimethylphenyl) 4-methylbenzoate
CID 129452062
ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 91606388
tris(4-methylphenyl) benzene-1,3,5-tricarboxylate
CID 54080093
[4-[2-[4-(4-methylbenzoyl)oxyphenyl]ethynyl]phenyl] 4-methylbenzoate
CID 170244704
(3,5-dimethylphenyl) 4-cyanobenzoate
CID 4812788

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-methylphenyl) 4-methylbenzoate?
The IUPAC name of (4-cyano-3-methylphenyl) 4-methylbenzoate (CID 145215466) is (4-cyano-3-methylphenyl) 4-methylbenzoate.
What is the SMILES notation for (4-cyano-3-methylphenyl) 4-methylbenzoate?
The canonical SMILES for (4-cyano-3-methylphenyl) 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(C#N)c(C)c2)cc1.
What is the InChIKey of (4-cyano-3-methylphenyl) 4-methylbenzoate?
The InChIKey is KOKKUFUCPNJROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c1-11-3-5-13(6-4-11)16(18)19-15-8-7-14(10-17)12(2)9-15/h3-9H,1-2H3.
What are the key properties of (4-cyano-3-methylphenyl) 4-methylbenzoate?
(4-cyano-3-methylphenyl) 4-methylbenzoate has a molecular weight of 251.28 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-methylphenyl) 4-methylbenzoate is sourced from PubChem (CID 145215466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).