methyl 4-(2-chloro-4-fluorophenyl)-2-oxochromene-7-carboxylate

C17H10ClFO4 — CID 167498698

IUPACmethyl 4-(2-chloro-4-fluorophenyl)-2-oxochromene-7-carboxylate
SMILESCOC(=O)c1ccc2c(-c3ccc(F)cc3Cl)cc(=O)oc2c1
InChIInChI=1S/C17H10ClFO4/c1-22-17(21)9-2-4-12-13(8-16(20)23-15(12)6-9)11-5-3-10(19)7-14(11)18/h2-8H,1H3
InChIKeyYLGVOLQIYFCFKT-UHFFFAOYSA-N
MW332.71 g/mol
LogP4.04
Rot. Bonds2

About methyl 4-(2-chloro-4-fluorophenyl)-2-oxochromene-7-carboxylate

methyl 4-(2-chloro-4-fluorophenyl)-2-oxochromene-7-carboxylate (PubChem CID 167498698) has the molecular formula C17H10ClFO4 and a molecular weight of 332.71 g/mol. Its IUPAC name is methyl 4-(2-chloro-4-fluorophenyl)-2-oxochromene-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chloro-4-fluorophenyl)-2-oxochromene-7-carboxylate
PubChem CID167498698
Molecular FormulaC17H10ClFO4
Molecular Weight332.71 g/mol
Exact Mass332.03
IUPAC Namemethyl 4-(2-chloro-4-fluorophenyl)-2-oxochromene-7-carboxylate
SMILESCOC(=O)c1ccc2c(-c3ccc(F)cc3Cl)cc(=O)oc2c1
InChIInChI=1S/C17H10ClFO4/c1-22-17(21)9-2-4-12-13(8-16(20)23-15(12)6-9)11-5-3-10(19)7-14(11)18/h2-8H,1H3
InChIKeyYLGVOLQIYFCFKT-UHFFFAOYSA-N
XLogP4.04
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.71
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;ethyl 2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]amino]propanoate
CID 167498946
(2S)-2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-(deuteriomethyl)amino]propanoic acid
CID 167498881
ethyl (2S)-2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-(deuteriomethyl)amino]propanoate
CID 167499008
methyl 4-(2-chloro-4-fluorobenzoyl)benzoate
CID 175059139
N-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]methyl]-N-methylpiperidine-1-carboxamide;formic acid
CID 167499120
methyl 4-hydroxy-2-oxochromene-6-carboxylate
CID 54690204
(2S)-4-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperazine-2-carboxylic acid
CID 138490577
(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490769
1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxamide
CID 154634606
5-[[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]amino]pyridine-2-carboxylic acid
CID 175044948
2-chloro-N-[(3S)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidin-3-yl]acetamide
CID 138490789
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 methyl 4-(2-chloro-4-fluorophenyl)-2-oxochromene-7-carboxylate?
The IUPAC name of methyl 4-(2-chloro-4-fluorophenyl)-2-oxochromene-7-carboxylate (CID 167498698) is methyl 4-(2-chloro-4-fluorophenyl)-2-oxochromene-7-carboxylate.
What is the SMILES notation for methyl 4-(2-chloro-4-fluorophenyl)-2-oxochromene-7-carboxylate?
The canonical SMILES for methyl 4-(2-chloro-4-fluorophenyl)-2-oxochromene-7-carboxylate is COC(=O)c1ccc2c(-c3ccc(F)cc3Cl)cc(=O)oc2c1.
What is the InChIKey of methyl 4-(2-chloro-4-fluorophenyl)-2-oxochromene-7-carboxylate?
The InChIKey is YLGVOLQIYFCFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClFO4/c1-22-17(21)9-2-4-12-13(8-16(20)23-15(12)6-9)11-5-3-10(19)7-14(11)18/h2-8H,1H3.
What are the key properties of methyl 4-(2-chloro-4-fluorophenyl)-2-oxochromene-7-carboxylate?
methyl 4-(2-chloro-4-fluorophenyl)-2-oxochromene-7-carboxylate has a molecular weight of 332.71 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chloro-4-fluorophenyl)-2-oxochromene-7-carboxylate is sourced from PubChem (CID 167498698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).