(4-chlorophenyl)methyl 2-oxochromene-3-carboxylate

C17H11ClO4 — CID 962039

IUPAC(4-chlorophenyl)methyl 2-oxochromene-3-carboxylate
SMILESO=C(OCc1ccc(Cl)cc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C17H11ClO4/c18-13-7-5-11(6-8-13)10-21-16(19)14-9-12-3-1-2-4-15(12)22-17(14)20/h1-9H,10H2
InChIKeyKQTQPSHFAILKGH-UHFFFAOYSA-N
MW314.72 g/mol
LogP3.80
Rot. Bonds3

About (4-chlorophenyl)methyl 2-oxochromene-3-carboxylate

(4-chlorophenyl)methyl 2-oxochromene-3-carboxylate (PubChem CID 962039) has the molecular formula C17H11ClO4 and a molecular weight of 314.72 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 2-oxochromene-3-carboxylate
PubChem CID962039
Molecular FormulaC17H11ClO4
Molecular Weight314.72 g/mol
Exact Mass314.03
IUPAC Name(4-chlorophenyl)methyl 2-oxochromene-3-carboxylate
SMILESO=C(OCc1ccc(Cl)cc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C17H11ClO4/c18-13-7-5-11(6-8-13)10-21-16(19)14-9-12-3-1-2-4-15(12)22-17(14)20/h1-9H,10H2
InChIKeyKQTQPSHFAILKGH-UHFFFAOYSA-N
XLogP3.80
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.72
LogP ≤ 53.80
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

(4-propan-2-ylphenyl)methyl 2-oxochromene-3-carboxylate
CID 8708014
(3-fluorophenyl)methyl 2-oxochromene-3-carboxylate
CID 1264340
(5-methoxycarbonylfuran-2-yl)methyl 2-oxochromene-3-carboxylate
CID 8707757
benzyl 7-hydroxy-2-oxochromene-3-carboxylate
CID 101425420
[4-(4-nitrophenyl)sulfanylphenyl]methyl 2-oxochromene-3-carboxylate
CID 2221394
[5-(1-benzofuran-2-yl)-1,2-oxazol-3-yl]methyl 2-oxochromene-3-carboxylate
CID 30608554
3,3-bis(4-hydroxyphenyl)propyl 2-oxochromene-3-carboxylate
CID 144565309
[2-(methylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3683974
(2-amino-3-phenylpropyl) 2-oxochromene-3-carboxylate
CID 102057036
(4-methoxycarbonyl-5-methylfuran-2-yl)methyl 2-oxochromene-3-carboxylate
CID 8707731
[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-oxochromene-3-carboxylate
CID 3766105
[2-oxo-2-(4-propylphenyl)ethyl] 2-oxochromene-3-carboxylate
CID 7785455

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 2-oxochromene-3-carboxylate?
The IUPAC name of (4-chlorophenyl)methyl 2-oxochromene-3-carboxylate (CID 962039) is (4-chlorophenyl)methyl 2-oxochromene-3-carboxylate.
What is the SMILES notation for (4-chlorophenyl)methyl 2-oxochromene-3-carboxylate?
The canonical SMILES for (4-chlorophenyl)methyl 2-oxochromene-3-carboxylate is O=C(OCc1ccc(Cl)cc1)c1cc2ccccc2oc1=O.
What is the InChIKey of (4-chlorophenyl)methyl 2-oxochromene-3-carboxylate?
The InChIKey is KQTQPSHFAILKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClO4/c18-13-7-5-11(6-8-13)10-21-16(19)14-9-12-3-1-2-4-15(12)22-17(14)20/h1-9H,10H2.
What are the key properties of (4-chlorophenyl)methyl 2-oxochromene-3-carboxylate?
(4-chlorophenyl)methyl 2-oxochromene-3-carboxylate has a molecular weight of 314.72 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 2-oxochromene-3-carboxylate is sourced from PubChem (CID 962039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).