5-[[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]amino]pyridine-2-carboxylic acid

C24H14ClFN2O6 — CID 175044948

IUPAC5-[[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]amino]pyridine-2-carboxylic acid
SMILESO=CC(C(=O)Nc1ccc(C(=O)O)nc1)c1ccc2c(-c3ccc(F)cc3Cl)cc(=O)oc2c1
InChIInChI=1S/C24H14ClFN2O6/c25-19-8-13(26)2-5-15(19)17-9-22(30)34-21-7-12(1-4-16(17)21)18(11-29)23(31)28-14-3-6-20(24(32)33)27-10-14/h1-11,18H,(H,28,31)(H,32,33)
InChIKeyHCNLIGOIZZJPPL-UHFFFAOYSA-N
MW480.84 g/mol
LogP4.27
Rot. Bonds6

About 5-[[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]amino]pyridine-2-carboxylic acid

5-[[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]amino]pyridine-2-carboxylic acid (PubChem CID 175044948) has the molecular formula C24H14ClFN2O6 and a molecular weight of 480.84 g/mol. Its IUPAC name is 5-[[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]amino]pyridine-2-carboxylic acid
PubChem CID175044948
Molecular FormulaC24H14ClFN2O6
Molecular Weight480.84 g/mol
Exact Mass480.05
IUPAC Name5-[[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]amino]pyridine-2-carboxylic acid
SMILESO=CC(C(=O)Nc1ccc(C(=O)O)nc1)c1ccc2c(-c3ccc(F)cc3Cl)cc(=O)oc2c1
InChIInChI=1S/C24H14ClFN2O6/c25-19-8-13(26)2-5-15(19)17-9-22(30)34-21-7-12(1-4-16(17)21)18(11-29)23(31)28-14-3-6-20(24(32)33)27-10-14/h1-11,18H,(H,28,31)(H,32,33)
InChIKeyHCNLIGOIZZJPPL-UHFFFAOYSA-N
XLogP4.27
TPSA126.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.84
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

2-[(3S)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]pyrrolidin-3-yl]acetic acid
CID 175040792
methyl (2R)-4-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperazine-2-carboxylate
CID 175042590
methyl 4-(2-chloro-4-fluorophenyl)-2-oxochromene-7-carboxylate
CID 167498698
ethane;ethyl 2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]amino]propanoate
CID 167498946
heptyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate
CID 175043345
propan-2-yloxycarbonyloxymethyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate
CID 175044957
(2S)-2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-(deuteriomethyl)amino]propanoic acid
CID 167498881
N-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]methyl]-N-methylpiperidine-1-carboxamide;formic acid
CID 167499120
N-[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]-2-methylpropanamide
CID 7333470
ethyl 2-[4-(2-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoate
CID 175039392
1-[2-[4-(2-chlorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]-N-methylpiperidine-3-carboxamide
CID 175046208
N-[(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]prop-2-enamide
CID 138490855

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]amino]pyridine-2-carboxylic acid (CID 175044948) is 5-[[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]amino]pyridine-2-carboxylic acid is O=CC(C(=O)Nc1ccc(C(=O)O)nc1)c1ccc2c(-c3ccc(F)cc3Cl)cc(=O)oc2c1.
What is the InChIKey of 5-[[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]amino]pyridine-2-carboxylic acid?
The InChIKey is HCNLIGOIZZJPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClFN2O6/c25-19-8-13(26)2-5-15(19)17-9-22(30)34-21-7-12(1-4-16(17)21)18(11-29)23(31)28-14-3-6-20(24(32)33)27-10-14/h1-11,18H,(H,28,31)(H,32,33).
What are the key properties of 5-[[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]amino]pyridine-2-carboxylic acid?
5-[[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]amino]pyridine-2-carboxylic acid has a molecular weight of 480.84 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 175044948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).