[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2,4-dihydroxybenzoate

C16H13ClO5 — CID 41476323

IUPAC[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2,4-dihydroxybenzoate
SMILESC[C@H](OC(=O)c1ccc(O)cc1O)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H13ClO5/c1-9(15(20)10-3-2-4-11(17)7-10)22-16(21)13-6-5-12(18)8-14(13)19/h2-9,18-19H,1H3/t9-/m0/s1
InChIKeyKEUVPYHXGDZDGA-VIFPVBQESA-N
MW320.73 g/mol
LogP3.18
Rot. Bonds4

About [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2,4-dihydroxybenzoate

[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2,4-dihydroxybenzoate (PubChem CID 41476323) has the molecular formula C16H13ClO5 and a molecular weight of 320.73 g/mol. Its IUPAC name is [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2,4-dihydroxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2,4-dihydroxybenzoate
PubChem CID41476323
Molecular FormulaC16H13ClO5
Molecular Weight320.73 g/mol
Exact Mass320.05
IUPAC Name[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2,4-dihydroxybenzoate
SMILESC[C@H](OC(=O)c1ccc(O)cc1O)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H13ClO5/c1-9(15(20)10-3-2-4-11(17)7-10)22-16(21)13-6-5-12(18)8-14(13)19/h2-9,18-19H,1H3/t9-/m0/s1
InChIKeyKEUVPYHXGDZDGA-VIFPVBQESA-N
XLogP3.18
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.73
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
CID 16572954
[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
[(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
[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 26202065
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
CID 55325734
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664063
1-(3-chlorophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)propan-1-one
CID 66277629

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2,4-dihydroxybenzoate?
The IUPAC name of [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2,4-dihydroxybenzoate (CID 41476323) is [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2,4-dihydroxybenzoate.
What is the SMILES notation for [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2,4-dihydroxybenzoate?
The canonical SMILES for [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2,4-dihydroxybenzoate is C[C@H](OC(=O)c1ccc(O)cc1O)C(=O)c1cccc(Cl)c1.
What is the InChIKey of [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2,4-dihydroxybenzoate?
The InChIKey is KEUVPYHXGDZDGA-VIFPVBQESA-N. The full InChI is InChI=1S/C16H13ClO5/c1-9(15(20)10-3-2-4-11(17)7-10)22-16(21)13-6-5-12(18)8-14(13)19/h2-9,18-19H,1H3/t9-/m0/s1.
What are the key properties of [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2,4-dihydroxybenzoate?
[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2,4-dihydroxybenzoate has a molecular weight of 320.73 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2,4-dihydroxybenzoate is sourced from PubChem (CID 41476323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).