2-[(4-chlorophenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-4-oxo-1H-quinoline-3-carboxamide

C20H15ClN2O3 — CID 131722674

IUPAC2-[(4-chlorophenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-4-oxo-1H-quinoline-3-carboxamide
SMILESNC(=O)c1c(Cc2ccc(Cl)cc2)[nH]c2ccc(C#CCO)cc2c1=O
InChIInChI=1S/C20H15ClN2O3/c21-14-6-3-13(4-7-14)11-17-18(20(22)26)19(25)15-10-12(2-1-9-24)5-8-16(15)23-17/h3-8,10,24H,9,11H2,(H2,22,26)(H,23,25)
InChIKeyXDGKXBQHYKRISO-UHFFFAOYSA-N
MW366.80 g/mol
LogP2.21
Rot. Bonds3

About 2-[(4-chlorophenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-4-oxo-1H-quinoline-3-carboxamide

2-[(4-chlorophenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 131722674) has the molecular formula C20H15ClN2O3 and a molecular weight of 366.80 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-4-oxo-1H-quinoline-3-carboxamide
PubChem CID131722674
Molecular FormulaC20H15ClN2O3
Molecular Weight366.80 g/mol
Exact Mass366.08
IUPAC Name2-[(4-chlorophenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-4-oxo-1H-quinoline-3-carboxamide
SMILESNC(=O)c1c(Cc2ccc(Cl)cc2)[nH]c2ccc(C#CCO)cc2c1=O
InChIInChI=1S/C20H15ClN2O3/c21-14-6-3-13(4-7-14)11-17-18(20(22)26)19(25)15-10-12(2-1-9-24)5-8-16(15)23-17/h3-8,10,24H,9,11H2,(H2,22,26)(H,23,25)
InChIKeyXDGKXBQHYKRISO-UHFFFAOYSA-N
XLogP2.21
TPSA96.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.80
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-4-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-4-oxo-1H-quinoline-3-carboxamide (CID 131722674) is 2-[(4-chlorophenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-4-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-4-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-4-oxo-1H-quinoline-3-carboxamide is NC(=O)c1c(Cc2ccc(Cl)cc2)[nH]c2ccc(C#CCO)cc2c1=O.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-4-oxo-1H-quinoline-3-carboxamide?
The InChIKey is XDGKXBQHYKRISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O3/c21-14-6-3-13(4-7-14)11-17-18(20(22)26)19(25)15-10-12(2-1-9-24)5-8-16(15)23-17/h3-8,10,24H,9,11H2,(H2,22,26)(H,23,25).
What are the key properties of 2-[(4-chlorophenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-4-oxo-1H-quinoline-3-carboxamide?
2-[(4-chlorophenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 366.80 g/mol, XLogP of 2.21, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 131722674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).