[1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate

C16H12Cl2O4 — CID 16572954

IUPAC[1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
SMILESCC(OC(=O)c1ccc(Cl)cc1O)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H12Cl2O4/c1-9(15(20)10-3-2-4-11(17)7-10)22-16(21)13-6-5-12(18)8-14(13)19/h2-9,19H,1H3
InChIKeyDRFUPHOOCAFXLI-UHFFFAOYSA-N
MW339.17 g/mol
LogP4.13
Rot. Bonds4

About [1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate

[1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate (PubChem CID 16572954) has the molecular formula C16H12Cl2O4 and a molecular weight of 339.17 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
PubChem CID16572954
Molecular FormulaC16H12Cl2O4
Molecular Weight339.17 g/mol
Exact Mass338.01
IUPAC Name[1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
SMILESCC(OC(=O)c1ccc(Cl)cc1O)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H12Cl2O4/c1-9(15(20)10-3-2-4-11(17)7-10)22-16(21)13-6-5-12(18)8-14(13)19/h2-9,19H,1H3
InChIKeyDRFUPHOOCAFXLI-UHFFFAOYSA-N
XLogP4.13
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.17
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2,4-dihydroxybenzoate
CID 41476323
[1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 16572837
[1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 16572923
[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
CID 3928448
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
CID 55325734
[(2R)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-sulfamoylbenzoate
CID 27911248
[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-sulfamoylbenzoate
CID 27911249
[1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-sulfamoylbenzoate
CID 42923501
[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 26202065
[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 2511216
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664063
[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-methoxy-2-oxochromene-3-carboxylate
CID 2146264

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate?
The IUPAC name of [1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate (CID 16572954) is [1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate.
What is the SMILES notation for [1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate?
The canonical SMILES for [1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate is CC(OC(=O)c1ccc(Cl)cc1O)C(=O)c1cccc(Cl)c1.
What is the InChIKey of [1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate?
The InChIKey is DRFUPHOOCAFXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2O4/c1-9(15(20)10-3-2-4-11(17)7-10)22-16(21)13-6-5-12(18)8-14(13)19/h2-9,19H,1H3.
What are the key properties of [1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate?
[1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate has a molecular weight of 339.17 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate is sourced from PubChem (CID 16572954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).