3-[1-(4-chlorophenyl)-5-(4-methylphenyl)-1,5-dioxopentan-3-yl]benzoic acid

C25H21ClO4 — CID 19926515

IUPAC3-[1-(4-chlorophenyl)-5-(4-methylphenyl)-1,5-dioxopentan-3-yl]benzoic acid
SMILESCc1ccc(C(=O)CC(CC(=O)c2ccc(Cl)cc2)c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C25H21ClO4/c1-16-5-7-17(8-6-16)23(27)14-21(19-3-2-4-20(13-19)25(29)30)15-24(28)18-9-11-22(26)12-10-18/h2-13,21H,14-15H2,1H3,(H,29,30)
InChIKeyIEEHIXFSCSJMFD-UHFFFAOYSA-N
MW420.89 g/mol
LogP5.98
Rot. Bonds8

About 3-[1-(4-chlorophenyl)-5-(4-methylphenyl)-1,5-dioxopentan-3-yl]benzoic acid

3-[1-(4-chlorophenyl)-5-(4-methylphenyl)-1,5-dioxopentan-3-yl]benzoic acid (PubChem CID 19926515) has the molecular formula C25H21ClO4 and a molecular weight of 420.89 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)-5-(4-methylphenyl)-1,5-dioxopentan-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)-5-(4-methylphenyl)-1,5-dioxopentan-3-yl]benzoic acid
PubChem CID19926515
Molecular FormulaC25H21ClO4
Molecular Weight420.89 g/mol
Exact Mass420.11
IUPAC Name3-[1-(4-chlorophenyl)-5-(4-methylphenyl)-1,5-dioxopentan-3-yl]benzoic acid
SMILESCc1ccc(C(=O)CC(CC(=O)c2ccc(Cl)cc2)c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C25H21ClO4/c1-16-5-7-17(8-6-16)23(27)14-21(19-3-2-4-20(13-19)25(29)30)15-24(28)18-9-11-22(26)12-10-18/h2-13,21H,14-15H2,1H3,(H,29,30)
InChIKeyIEEHIXFSCSJMFD-UHFFFAOYSA-N
XLogP5.98
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.89
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-(4-Chlorophenyl)cyclohexyl)-4-hydroxynaphthalene-1,2-dione
CID 74989
2-(4'-Chlorobenzoyl)benzoic acid
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4-Biphenylcarboxylic acid, 4'-chloro-
CID 616002
(1~1~,2~1~:2~3~,3~1~-Terphenyl)-1~4~,3~4~-dicarboxylic acid
CID 12378414
Bms641
CID 22737393
4-(4-Chlorophenyl)-2-(4-ethylphenyl)-4-oxobutanoic acid
CID 3726487
4-(4-Chlorophenyl)-2-(4-isopropylphenyl)-4-oxobutanoic acid
CID 3752958
4-[1-(3-Chloro-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-vinyl]-benzoic acid
CID 9799442
4-(3-Chloro-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalene-2-carbonyl)-benzoic acid
CID 9907433
4-[(5,6-Dihydro-5,5-dimethyl-8-(4-chlorophenyl)-2-naphthalenyl)ethynyl]benzoic Acid
CID 9931522
3'-Chloro-biphenyl-4-carboxylic acid
CID 2757417
2-Chloro-5-phenylbenzoic acid
CID 16768902

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)-5-(4-methylphenyl)-1,5-dioxopentan-3-yl]benzoic acid?
The IUPAC name of 3-[1-(4-chlorophenyl)-5-(4-methylphenyl)-1,5-dioxopentan-3-yl]benzoic acid (CID 19926515) is 3-[1-(4-chlorophenyl)-5-(4-methylphenyl)-1,5-dioxopentan-3-yl]benzoic acid.
What is the SMILES notation for 3-[1-(4-chlorophenyl)-5-(4-methylphenyl)-1,5-dioxopentan-3-yl]benzoic acid?
The canonical SMILES for 3-[1-(4-chlorophenyl)-5-(4-methylphenyl)-1,5-dioxopentan-3-yl]benzoic acid is Cc1ccc(C(=O)CC(CC(=O)c2ccc(Cl)cc2)c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[1-(4-chlorophenyl)-5-(4-methylphenyl)-1,5-dioxopentan-3-yl]benzoic acid?
The InChIKey is IEEHIXFSCSJMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClO4/c1-16-5-7-17(8-6-16)23(27)14-21(19-3-2-4-20(13-19)25(29)30)15-24(28)18-9-11-22(26)12-10-18/h2-13,21H,14-15H2,1H3,(H,29,30).
What are the key properties of 3-[1-(4-chlorophenyl)-5-(4-methylphenyl)-1,5-dioxopentan-3-yl]benzoic acid?
3-[1-(4-chlorophenyl)-5-(4-methylphenyl)-1,5-dioxopentan-3-yl]benzoic acid has a molecular weight of 420.89 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)-5-(4-methylphenyl)-1,5-dioxopentan-3-yl]benzoic acid is sourced from PubChem (CID 19926515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).