[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-methoxybenzoate

C22H17ClO4 — CID 3276868

IUPAC[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OC(C(=O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H17ClO4/c1-26-19-10-6-5-9-18(19)22(25)27-21(16-11-13-17(23)14-12-16)20(24)15-7-3-2-4-8-15/h2-14,21H,1H3
InChIKeyYVLNVUPAQYXWPC-UHFFFAOYSA-N
MW380.83 g/mol
LogP5.13
Rot. Bonds6

About [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-methoxybenzoate

[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-methoxybenzoate (PubChem CID 3276868) has the molecular formula C22H17ClO4 and a molecular weight of 380.83 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-methoxybenzoate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-methoxybenzoate
PubChem CID3276868
Molecular FormulaC22H17ClO4
Molecular Weight380.83 g/mol
Exact Mass380.08
IUPAC Name[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OC(C(=O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H17ClO4/c1-26-19-10-6-5-9-18(19)22(25)27-21(16-11-13-17(23)14-12-16)20(24)15-7-3-2-4-8-15/h2-14,21H,1H3
InChIKeyYVLNVUPAQYXWPC-UHFFFAOYSA-N
XLogP5.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.83
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-methoxybenzoate
CID 2926237
[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-acetamidobenzoate
CID 6552599
bis[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] benzene-1,3-dicarboxylate
CID 126186651
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[(2-methoxyphenoxy)methyl]benzoate
CID 126188436
[(1S)-2-oxo-1,2-diphenylethyl] 4-chlorobenzoate
CID 2360889
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 5-chloro-2-hydroxybenzoate
CID 26478361
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-benzamidobenzoate
CID 126184796
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[4-[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethoxy]carbonylphenoxy]benzoate
CID 126188262
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
[1,2-bis(4-chlorophenyl)-2-oxoethyl] 4-chlorobenzoate
CID 11362139
[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 5-bromo-2-hydroxybenzoate
CID 27138525
[(1R)-2-oxo-1,2-diphenylethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2347509

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-methoxybenzoate?
The IUPAC name of [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-methoxybenzoate (CID 3276868) is [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-methoxybenzoate.
What is the SMILES notation for [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-methoxybenzoate?
The canonical SMILES for [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-methoxybenzoate is COc1ccccc1C(=O)OC(C(=O)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-methoxybenzoate?
The InChIKey is YVLNVUPAQYXWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClO4/c1-26-19-10-6-5-9-18(19)22(25)27-21(16-11-13-17(23)14-12-16)20(24)15-7-3-2-4-8-15/h2-14,21H,1H3.
What are the key properties of [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-methoxybenzoate?
[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-methoxybenzoate has a molecular weight of 380.83 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-methoxybenzoate is sourced from PubChem (CID 3276868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).