[(4-chlorophenyl)-(5-methyl-2-pyridinyl)methyl] 4-cyano-3-methylbenzoate

C22H17ClN2O2 — CID 121264368

IUPAC[(4-chlorophenyl)-(5-methyl-2-pyridinyl)methyl] 4-cyano-3-methylbenzoate
SMILESCc1ccc(C(OC(=O)c2ccc(C#N)c(C)c2)c2ccc(Cl)cc2)nc1
InChIInChI=1S/C22H17ClN2O2/c1-14-3-10-20(25-13-14)21(16-6-8-19(23)9-7-16)27-22(26)17-4-5-18(12-24)15(2)11-17/h3-11,13,21H,1-2H3
InChIKeySUYKDTCGCQKMSQ-UHFFFAOYSA-N
MW376.84 g/mol
LogP5.17
Rot. Bonds4

About [(4-chlorophenyl)-(5-methyl-2-pyridinyl)methyl] 4-cyano-3-methylbenzoate

[(4-chlorophenyl)-(5-methyl-2-pyridinyl)methyl] 4-cyano-3-methylbenzoate (PubChem CID 121264368) has the molecular formula C22H17ClN2O2 and a molecular weight of 376.84 g/mol. Its IUPAC name is [(4-chlorophenyl)-(5-methyl-2-pyridinyl)methyl] 4-cyano-3-methylbenzoate.

Molecular Properties

Compound Name[(4-chlorophenyl)-(5-methyl-2-pyridinyl)methyl] 4-cyano-3-methylbenzoate
PubChem CID121264368
Molecular FormulaC22H17ClN2O2
Molecular Weight376.84 g/mol
Exact Mass376.10
IUPAC Name[(4-chlorophenyl)-(5-methyl-2-pyridinyl)methyl] 4-cyano-3-methylbenzoate
SMILESCc1ccc(C(OC(=O)c2ccc(C#N)c(C)c2)c2ccc(Cl)cc2)nc1
InChIInChI=1S/C22H17ClN2O2/c1-14-3-10-20(25-13-14)21(16-6-8-19(23)9-7-16)27-22(26)17-4-5-18(12-24)15(2)11-17/h3-11,13,21H,1-2H3
InChIKeySUYKDTCGCQKMSQ-UHFFFAOYSA-N
XLogP5.17
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.84
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4-chlorophenyl)-(5-methyl-2-pyridinyl)methyl] 4-cyano-3-methylbenzoate?
The IUPAC name of [(4-chlorophenyl)-(5-methyl-2-pyridinyl)methyl] 4-cyano-3-methylbenzoate (CID 121264368) is [(4-chlorophenyl)-(5-methyl-2-pyridinyl)methyl] 4-cyano-3-methylbenzoate.
What is the SMILES notation for [(4-chlorophenyl)-(5-methyl-2-pyridinyl)methyl] 4-cyano-3-methylbenzoate?
The canonical SMILES for [(4-chlorophenyl)-(5-methyl-2-pyridinyl)methyl] 4-cyano-3-methylbenzoate is Cc1ccc(C(OC(=O)c2ccc(C#N)c(C)c2)c2ccc(Cl)cc2)nc1.
What is the InChIKey of [(4-chlorophenyl)-(5-methyl-2-pyridinyl)methyl] 4-cyano-3-methylbenzoate?
The InChIKey is SUYKDTCGCQKMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O2/c1-14-3-10-20(25-13-14)21(16-6-8-19(23)9-7-16)27-22(26)17-4-5-18(12-24)15(2)11-17/h3-11,13,21H,1-2H3.
What are the key properties of [(4-chlorophenyl)-(5-methyl-2-pyridinyl)methyl] 4-cyano-3-methylbenzoate?
[(4-chlorophenyl)-(5-methyl-2-pyridinyl)methyl] 4-cyano-3-methylbenzoate has a molecular weight of 376.84 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-chlorophenyl)-(5-methyl-2-pyridinyl)methyl] 4-cyano-3-methylbenzoate is sourced from PubChem (CID 121264368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).