2-(3-chlorophenyl)-4-oxo-4-phenylbutanoic acid;6-hydroxy-6-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid

C25H23ClO8 — CID 157408668

IUPAC2-(3-chlorophenyl)-4-oxo-4-phenylbutanoic acid;6-hydroxy-6-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCOC(=O)C1(O)C=CC=CC1C(=O)O.O=C(CC(C(=O)O)c1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C16H13ClO3.C9H10O5/c17-13-8-4-7-12(9-13)14(16(19)20)10-15(18)11-5-2-1-3-6-11;1-14-8(12)9(13)5-3-2-4-6(9)7(10)11/h1-9,14H,10H2,(H,19,20);2-6,13H,1H3,(H,10,11)
InChIKeyBOAGNUIXSWRUSJ-UHFFFAOYSA-N
MW486.90 g/mol
LogP3.50
Rot. Bonds7

About 2-(3-chlorophenyl)-4-oxo-4-phenylbutanoic acid;6-hydroxy-6-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid

2-(3-chlorophenyl)-4-oxo-4-phenylbutanoic acid;6-hydroxy-6-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 157408668) has the molecular formula C25H23ClO8 and a molecular weight of 486.90 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-oxo-4-phenylbutanoic acid;6-hydroxy-6-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-oxo-4-phenylbutanoic acid;6-hydroxy-6-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID157408668
Molecular FormulaC25H23ClO8
Molecular Weight486.90 g/mol
Exact Mass486.11
IUPAC Name2-(3-chlorophenyl)-4-oxo-4-phenylbutanoic acid;6-hydroxy-6-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCOC(=O)C1(O)C=CC=CC1C(=O)O.O=C(CC(C(=O)O)c1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C16H13ClO3.C9H10O5/c17-13-8-4-7-12(9-13)14(16(19)20)10-15(18)11-5-2-1-3-6-11;1-14-8(12)9(13)5-3-2-4-6(9)7(10)11/h1-9,14H,10H2,(H,19,20);2-6,13H,1H3,(H,10,11)
InChIKeyBOAGNUIXSWRUSJ-UHFFFAOYSA-N
XLogP3.50
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.90
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-(3-chlorophenyl)-4-oxo-4-phenylbutanoic acid;6-hydroxy-6-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid with MolForge

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Related Compounds

(2S)-4-oxo-2,4-diphenylbutanoic acid
CID 6950859
(2R)-2-(4-chlorophenyl)-4-oxo-4-phenylbutanoic acid
CID 1483936
(3S)-3-(3-chlorophenyl)-1-phenylpentan-1-one
CID 58517183
N-[1-(3-chlorophenyl)-3-oxo-3-phenylpropyl]acetamide
CID 86045214
(2S)-2-(3-bromophenyl)-4-(4-chlorophenyl)-4-oxobutanoic acid
CID 1483970
4-(4-chlorophenyl)-2-(3-fluorophenyl)-4-oxobutanoic acid
CID 2764251
[(1R)-1-[[(2R)-2-(3-chlorophenyl)-4-oxo-4-phenylbutanoyl]amino]-2-(3-ethylphenyl)ethyl]boronic acid
CID 71617581
2-(3-chlorophenyl)-3-(2-methoxyphenoxy)propanoic acid
CID 117243365
(3R)-3-(3-chlorophenyl)-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one
CID 71568130
2-(3-chlorophenyl)-6-methylheptanoic acid
CID 83158941
2-[3-(3-chlorophenyl)-3-oxo-1-phenylpropyl]propanedioic acid
CID 66759629
2-(3-chlorophenyl)-5-phenoxypentanoic acid
CID 79431082

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4-oxo-4-phenylbutanoic acid;6-hydroxy-6-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 2-(3-chlorophenyl)-4-oxo-4-phenylbutanoic acid;6-hydroxy-6-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid (CID 157408668) is 2-(3-chlorophenyl)-4-oxo-4-phenylbutanoic acid;6-hydroxy-6-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 2-(3-chlorophenyl)-4-oxo-4-phenylbutanoic acid;6-hydroxy-6-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 2-(3-chlorophenyl)-4-oxo-4-phenylbutanoic acid;6-hydroxy-6-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid is COC(=O)C1(O)C=CC=CC1C(=O)O.O=C(CC(C(=O)O)c1cccc(Cl)c1)c1ccccc1.
What is the InChIKey of 2-(3-chlorophenyl)-4-oxo-4-phenylbutanoic acid;6-hydroxy-6-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is BOAGNUIXSWRUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO3.C9H10O5/c17-13-8-4-7-12(9-13)14(16(19)20)10-15(18)11-5-2-1-3-6-11;1-14-8(12)9(13)5-3-2-4-6(9)7(10)11/h1-9,14H,10H2,(H,19,20);2-6,13H,1H3,(H,10,11).
What are the key properties of 2-(3-chlorophenyl)-4-oxo-4-phenylbutanoic acid;6-hydroxy-6-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid?
2-(3-chlorophenyl)-4-oxo-4-phenylbutanoic acid;6-hydroxy-6-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 486.90 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-oxo-4-phenylbutanoic acid;6-hydroxy-6-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 157408668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).