(4-cyanophenyl)methyl 3-methylbenzoate

C16H13NO2 — CID 2563042

IUPAC(4-cyanophenyl)methyl 3-methylbenzoate
SMILESCc1cccc(C(=O)OCc2ccc(C#N)cc2)c1
InChIInChI=1S/C16H13NO2/c1-12-3-2-4-15(9-12)16(18)19-11-14-7-5-13(10-17)6-8-14/h2-9H,11H2,1H3
InChIKeyVPEWKISBVFCIKJ-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.22
Rot. Bonds3

About (4-cyanophenyl)methyl 3-methylbenzoate

(4-cyanophenyl)methyl 3-methylbenzoate (PubChem CID 2563042) has the molecular formula C16H13NO2 and a molecular weight of 251.28 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 3-methylbenzoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 3-methylbenzoate
PubChem CID2563042
Molecular FormulaC16H13NO2
Molecular Weight251.28 g/mol
Exact Mass251.09
IUPAC Name(4-cyanophenyl)methyl 3-methylbenzoate
SMILESCc1cccc(C(=O)OCc2ccc(C#N)cc2)c1
InChIInChI=1S/C16H13NO2/c1-12-3-2-4-15(9-12)16(18)19-11-14-7-5-13(10-17)6-8-14/h2-9H,11H2,1H3
InChIKeyVPEWKISBVFCIKJ-UHFFFAOYSA-N
XLogP3.22
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-cyanophenyl)methyl 3-(dimethylamino)benzoate
CID 2673278
(4-cyanophenyl)methyl 3-amino-4-methylbenzoate
CID 60665494
(4-cyanophenyl)methyl 3-(methanesulfonamido)benzoate
CID 2448191
(4-cyanophenyl)methyl 3-(2,5-dioxopyrrol-1-yl)benzoate
CID 126231804
(4-cyanophenyl)methyl 4-(hydroxymethyl)benzoate
CID 2637507
(4-cyanophenyl)methyl 4-hydroxybenzoate
CID 2465166
naphthalen-2-ylmethyl 3-methylbenzoate
CID 976134
(4-cyanophenyl)methyl 3-(tetrazol-1-yl)benzoate
CID 41194671
(4-cyanophenyl)methyl 4-tert-butylbenzoate
CID 3961953
(4-cyanophenyl)methyl 3-bromo-4-methoxybenzoate
CID 8875657
(4-chlorophenyl)methyl 4-cyanobenzoate
CID 2592542
(3-methylphenyl)methyl 3-hydroxybenzoate
CID 44587285

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 3-methylbenzoate?
The IUPAC name of (4-cyanophenyl)methyl 3-methylbenzoate (CID 2563042) is (4-cyanophenyl)methyl 3-methylbenzoate.
What is the SMILES notation for (4-cyanophenyl)methyl 3-methylbenzoate?
The canonical SMILES for (4-cyanophenyl)methyl 3-methylbenzoate is Cc1cccc(C(=O)OCc2ccc(C#N)cc2)c1.
What is the InChIKey of (4-cyanophenyl)methyl 3-methylbenzoate?
The InChIKey is VPEWKISBVFCIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c1-12-3-2-4-15(9-12)16(18)19-11-14-7-5-13(10-17)6-8-14/h2-9H,11H2,1H3.
What are the key properties of (4-cyanophenyl)methyl 3-methylbenzoate?
(4-cyanophenyl)methyl 3-methylbenzoate has a molecular weight of 251.28 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 3-methylbenzoate is sourced from PubChem (CID 2563042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).