1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,5-trimethoxybenzoyl)pyridine-3-carbonitrile

C24H21ClN2O6 — CID 19118446

IUPAC1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,5-trimethoxybenzoyl)pyridine-3-carbonitrile
SMILESCOc1cc(C(=O)c2c(C)c(C#N)c(=O)n(Cc3ccccc3Cl)c2O)cc(OC)c1OC
InChIInChI=1S/C24H21ClN2O6/c1-13-16(11-26)23(29)27(12-14-7-5-6-8-17(14)25)24(30)20(13)21(28)15-9-18(31-2)22(33-4)19(10-15)32-3/h5-10,30H,12H2,1-4H3
InChIKeyCOGAJOIRRKQTIX-UHFFFAOYSA-N
MW468.89 g/mol
LogP3.69
Rot. Bonds7

About 1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,5-trimethoxybenzoyl)pyridine-3-carbonitrile

1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,5-trimethoxybenzoyl)pyridine-3-carbonitrile (PubChem CID 19118446) has the molecular formula C24H21ClN2O6 and a molecular weight of 468.89 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,5-trimethoxybenzoyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,5-trimethoxybenzoyl)pyridine-3-carbonitrile
PubChem CID19118446
Molecular FormulaC24H21ClN2O6
Molecular Weight468.89 g/mol
Exact Mass468.11
IUPAC Name1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,5-trimethoxybenzoyl)pyridine-3-carbonitrile
SMILESCOc1cc(C(=O)c2c(C)c(C#N)c(=O)n(Cc3ccccc3Cl)c2O)cc(OC)c1OC
InChIInChI=1S/C24H21ClN2O6/c1-13-16(11-26)23(29)27(12-14-7-5-6-8-17(14)25)24(30)20(13)21(28)15-9-18(31-2)22(33-4)19(10-15)32-3/h5-10,30H,12H2,1-4H3
InChIKeyCOGAJOIRRKQTIX-UHFFFAOYSA-N
XLogP3.69
TPSA110.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.89
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,5-trimethoxybenzoyl)pyridine-3-carbonitrile?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,5-trimethoxybenzoyl)pyridine-3-carbonitrile (CID 19118446) is 1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,5-trimethoxybenzoyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,5-trimethoxybenzoyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,5-trimethoxybenzoyl)pyridine-3-carbonitrile is COc1cc(C(=O)c2c(C)c(C#N)c(=O)n(Cc3ccccc3Cl)c2O)cc(OC)c1OC.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,5-trimethoxybenzoyl)pyridine-3-carbonitrile?
The InChIKey is COGAJOIRRKQTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O6/c1-13-16(11-26)23(29)27(12-14-7-5-6-8-17(14)25)24(30)20(13)21(28)15-9-18(31-2)22(33-4)19(10-15)32-3/h5-10,30H,12H2,1-4H3.
What are the key properties of 1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,5-trimethoxybenzoyl)pyridine-3-carbonitrile?
1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,5-trimethoxybenzoyl)pyridine-3-carbonitrile has a molecular weight of 468.89 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,5-trimethoxybenzoyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19118446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).