(4-chlorophenyl)methyl 4-cyanobenzoate

C15H10ClNO2 — CID 2592542

IUPAC(4-chlorophenyl)methyl 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H10ClNO2/c16-14-7-3-12(4-8-14)10-19-15(18)13-5-1-11(9-17)2-6-13/h1-8H,10H2
InChIKeyPSSMTDVJYBKQTO-UHFFFAOYSA-N
MW271.70 g/mol
LogP3.57
Rot. Bonds3

About (4-chlorophenyl)methyl 4-cyanobenzoate

(4-chlorophenyl)methyl 4-cyanobenzoate (PubChem CID 2592542) has the molecular formula C15H10ClNO2 and a molecular weight of 271.70 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 4-cyanobenzoate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 4-cyanobenzoate
PubChem CID2592542
Molecular FormulaC15H10ClNO2
Molecular Weight271.70 g/mol
Exact Mass271.04
IUPAC Name(4-chlorophenyl)methyl 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H10ClNO2/c16-14-7-3-12(4-8-14)10-19-15(18)13-5-1-11(9-17)2-6-13/h1-8H,10H2
InChIKeyPSSMTDVJYBKQTO-UHFFFAOYSA-N
XLogP3.57
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-cyanophenyl)methyl 4-hydroxybenzoate
CID 2465166
(4-cyanophenyl)methyl 4-(hydroxymethyl)benzoate
CID 2637507
(4-cyanophenyl)methyl 4-tert-butylbenzoate
CID 3961953
[2-(4-chlorophenyl)-2-oxoethyl] 4-cyanobenzoate
CID 4576345
(4-cyanophenyl)methyl 1-oxidopyridin-1-ium-4-carboxylate
CID 7834028
4-[2-[(4-chlorophenyl)methoxy]acetyl]benzonitrile
CID 65126529
(4-cyanophenyl)methyl 3-amino-4-methylbenzoate
CID 60665494
(4-chlorophenyl)methyl 4-(trifluoromethyl)benzoate
CID 599354
(4-cyanophenyl)methyl 2,4-dichloro-5-fluorobenzoate
CID 8648674
cyanomethyl 4-cyanobenzoate
CID 147259846
(4-chlorophenyl)methyl 3,4-dichlorobenzoate
CID 977859
(4-chlorophenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 7753128

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 4-cyanobenzoate?
The IUPAC name of (4-chlorophenyl)methyl 4-cyanobenzoate (CID 2592542) is (4-chlorophenyl)methyl 4-cyanobenzoate.
What is the SMILES notation for (4-chlorophenyl)methyl 4-cyanobenzoate?
The canonical SMILES for (4-chlorophenyl)methyl 4-cyanobenzoate is N#Cc1ccc(C(=O)OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of (4-chlorophenyl)methyl 4-cyanobenzoate?
The InChIKey is PSSMTDVJYBKQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO2/c16-14-7-3-12(4-8-14)10-19-15(18)13-5-1-11(9-17)2-6-13/h1-8H,10H2.
What are the key properties of (4-chlorophenyl)methyl 4-cyanobenzoate?
(4-chlorophenyl)methyl 4-cyanobenzoate has a molecular weight of 271.70 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 4-cyanobenzoate is sourced from PubChem (CID 2592542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).