[1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate

C17H15ClO4 — CID 16572837

IUPAC[1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
SMILESCc1ccc(O)c(C(=O)OC(C)C(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C17H15ClO4/c1-10-6-7-15(19)14(8-10)17(21)22-11(2)16(20)12-4-3-5-13(18)9-12/h3-9,11,19H,1-2H3
InChIKeyHQEVCHCYKBZCIH-UHFFFAOYSA-N
MW318.76 g/mol
LogP3.78
Rot. Bonds4

About [1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate

[1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate (PubChem CID 16572837) has the molecular formula C17H15ClO4 and a molecular weight of 318.76 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
PubChem CID16572837
Molecular FormulaC17H15ClO4
Molecular Weight318.76 g/mol
Exact Mass318.07
IUPAC Name[1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
SMILESCc1ccc(O)c(C(=O)OC(C)C(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C17H15ClO4/c1-10-6-7-15(19)14(8-10)17(21)22-11(2)16(20)12-4-3-5-13(18)9-12/h3-9,11,19H,1-2H3
InChIKeyHQEVCHCYKBZCIH-UHFFFAOYSA-N
XLogP3.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
CID 16572954
[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2,4-dihydroxybenzoate
CID 41476323
[1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 16572923
[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 2511216
[(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
[1-(3-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 42900975
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 7771423
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 7771425
[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 26202065
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate
CID 7429908

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate?
The IUPAC name of [1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate (CID 16572837) is [1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate.
What is the SMILES notation for [1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate?
The canonical SMILES for [1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate is Cc1ccc(O)c(C(=O)OC(C)C(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of [1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate?
The InChIKey is HQEVCHCYKBZCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO4/c1-10-6-7-15(19)14(8-10)17(21)22-11(2)16(20)12-4-3-5-13(18)9-12/h3-9,11,19H,1-2H3.
What are the key properties of [1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate?
[1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate has a molecular weight of 318.76 g/mol, XLogP of 3.78, 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] 2-hydroxy-5-methylbenzoate is sourced from PubChem (CID 16572837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).