5-(5-chloro-2-hydroxybenzoyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxopyridine-3-carbonitrile

C23H19ClN2O5 — CID 2378028

IUPAC5-(5-chloro-2-hydroxybenzoyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxopyridine-3-carbonitrile
SMILESCOc1ccc(CCn2cc(C(=O)c3cc(Cl)ccc3O)cc(C#N)c2=O)cc1OC
InChIInChI=1S/C23H19ClN2O5/c1-30-20-6-3-14(9-21(20)31-2)7-8-26-13-16(10-15(12-25)23(26)29)22(28)18-11-17(24)4-5-19(18)27/h3-6,9-11,13,27H,7-8H2,1-2H3
InChIKeyWZWBIFALMQKTPH-UHFFFAOYSA-N
MW438.87 g/mol
LogP3.57
Rot. Bonds7

About 5-(5-chloro-2-hydroxybenzoyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxopyridine-3-carbonitrile

5-(5-chloro-2-hydroxybenzoyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxopyridine-3-carbonitrile (PubChem CID 2378028) has the molecular formula C23H19ClN2O5 and a molecular weight of 438.87 g/mol. Its IUPAC name is 5-(5-chloro-2-hydroxybenzoyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(5-chloro-2-hydroxybenzoyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxopyridine-3-carbonitrile
PubChem CID2378028
Molecular FormulaC23H19ClN2O5
Molecular Weight438.87 g/mol
Exact Mass438.10
IUPAC Name5-(5-chloro-2-hydroxybenzoyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxopyridine-3-carbonitrile
SMILESCOc1ccc(CCn2cc(C(=O)c3cc(Cl)ccc3O)cc(C#N)c2=O)cc1OC
InChIInChI=1S/C23H19ClN2O5/c1-30-20-6-3-14(9-21(20)31-2)7-8-26-13-16(10-15(12-25)23(26)29)22(28)18-11-17(24)4-5-19(18)27/h3-6,9-11,13,27H,7-8H2,1-2H3
InChIKeyWZWBIFALMQKTPH-UHFFFAOYSA-N
XLogP3.57
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.87
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(5-chloro-2-hydroxybenzoyl)-1-(2-methoxyphenyl)-2-oxopyridine-3-carbonitrile
CID 2367263
5-(5-bromo-2-hydroxybenzoyl)-1-[(4-chlorophenyl)methyl]-2-oxopyridine-3-carbonitrile
CID 4036984
1-(4-chlorophenyl)-5-(2-hydroxy-5-methylbenzoyl)-2-oxopyridine-3-carbonitrile
CID 3301984
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-5-(4-nitrobenzoyl)-2-oxopyridine-3-carbonitrile
CID 19118164
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4-methyl-5-(3-methylbenzoyl)-2-oxopyridine-3-carbonitrile
CID 19118144
N-(3-chloro-4-methoxyphenyl)-2-[2-[5-cyano-1-(2-methoxyethyl)-6-oxopyridine-3-carbonyl]phenoxy]acetamide
CID 2495032
5-(5-chloro-2-hydroxybenzoyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 2537858
3-(2,4-dichlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxypyrrole-2,5-dione
CID 110581702
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-4,5-dimethyl-2-oxopyrrole-3-carbonitrile
CID 11500649
(5-chloro-2-methoxyphenyl)-(4-propylphenyl)methanone
CID 43338022
1-(2-ethoxyphenyl)-5-(2-hydroxy-5-methoxybenzoyl)-2-oxopyridine-3-carbonitrile
CID 2369250
5-(2-hydroxy-5-methylbenzoyl)-N,1-bis[2-(4-methoxyphenyl)ethyl]-2-oxopyridine-3-carboxamide
CID 2369153

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2-hydroxybenzoyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-(5-chloro-2-hydroxybenzoyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxopyridine-3-carbonitrile (CID 2378028) is 5-(5-chloro-2-hydroxybenzoyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-(5-chloro-2-hydroxybenzoyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-(5-chloro-2-hydroxybenzoyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxopyridine-3-carbonitrile is COc1ccc(CCn2cc(C(=O)c3cc(Cl)ccc3O)cc(C#N)c2=O)cc1OC.
What is the InChIKey of 5-(5-chloro-2-hydroxybenzoyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxopyridine-3-carbonitrile?
The InChIKey is WZWBIFALMQKTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O5/c1-30-20-6-3-14(9-21(20)31-2)7-8-26-13-16(10-15(12-25)23(26)29)22(28)18-11-17(24)4-5-19(18)27/h3-6,9-11,13,27H,7-8H2,1-2H3.
What are the key properties of 5-(5-chloro-2-hydroxybenzoyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxopyridine-3-carbonitrile?
5-(5-chloro-2-hydroxybenzoyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 438.87 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2-hydroxybenzoyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 2378028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).