[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-oxochromene-3-carboxylate

C24H15ClO5 — CID 3766105

IUPAC[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-oxochromene-3-carboxylate
SMILESO=C(OC(C(=O)c1ccccc1)c1ccc(Cl)cc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C24H15ClO5/c25-18-12-10-16(11-13-18)22(21(26)15-6-2-1-3-7-15)30-24(28)19-14-17-8-4-5-9-20(17)29-23(19)27/h1-14,22H
InChIKeyFMVJBQBPQOAXFS-UHFFFAOYSA-N
MW418.83 g/mol
LogP5.23
Rot. Bonds5

About [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-oxochromene-3-carboxylate

[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-oxochromene-3-carboxylate (PubChem CID 3766105) has the molecular formula C24H15ClO5 and a molecular weight of 418.83 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-oxochromene-3-carboxylate
PubChem CID3766105
Molecular FormulaC24H15ClO5
Molecular Weight418.83 g/mol
Exact Mass418.06
IUPAC Name[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-oxochromene-3-carboxylate
SMILESO=C(OC(C(=O)c1ccccc1)c1ccc(Cl)cc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C24H15ClO5/c25-18-12-10-16(11-13-18)22(21(26)15-6-2-1-3-7-15)30-24(28)19-14-17-8-4-5-9-20(17)29-23(19)27/h1-14,22H
InChIKeyFMVJBQBPQOAXFS-UHFFFAOYSA-N
XLogP5.23
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.83
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-1,2-diphenylethyl) 6-bromo-2-oxochromene-3-carboxylate
CID 2910071
bis[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] benzene-1,3-dicarboxylate
CID 126186651
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 5-chloro-2-hydroxybenzoate
CID 26478361
[(1R)-1-phenylethyl] 2-oxochromene-3-carboxylate
CID 894703
[(1S)-2-oxo-1,2-diphenylethyl] 4-chlorobenzoate
CID 2360889
[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 5-bromo-2-hydroxybenzoate
CID 27138525
2-O-[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 6-O-[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] pyridine-2,6-dicarboxylate
CID 99661934
(4-chlorophenyl)methyl 2-oxochromene-3-carboxylate
CID 962039
[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-methoxybenzoate
CID 3276868
[1,2-bis(4-chlorophenyl)-2-oxoethyl] 4-chlorobenzoate
CID 11362139
[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-acetamidobenzoate
CID 6552599
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-benzamidobenzoate
CID 126184796

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-oxochromene-3-carboxylate?
The IUPAC name of [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-oxochromene-3-carboxylate (CID 3766105) is [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-oxochromene-3-carboxylate is O=C(OC(C(=O)c1ccccc1)c1ccc(Cl)cc1)c1cc2ccccc2oc1=O.
What is the InChIKey of [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-oxochromene-3-carboxylate?
The InChIKey is FMVJBQBPQOAXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClO5/c25-18-12-10-16(11-13-18)22(21(26)15-6-2-1-3-7-15)30-24(28)19-14-17-8-4-5-9-20(17)29-23(19)27/h1-14,22H.
What are the key properties of [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-oxochromene-3-carboxylate?
[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-oxochromene-3-carboxylate has a molecular weight of 418.83 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 3766105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).