3-(4-methylbenzoyl)-5-(4-methylphenyl)-5-oxopentanoic acid

C20H20O4 — CID 154173226

IUPAC3-(4-methylbenzoyl)-5-(4-methylphenyl)-5-oxopentanoic acid
SMILESCc1ccc(C(=O)CC(CC(=O)O)C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H20O4/c1-13-3-7-15(8-4-13)18(21)11-17(12-19(22)23)20(24)16-9-5-14(2)6-10-16/h3-10,17H,11-12H2,1-2H3,(H,22,23)
InChIKeyHMPPCWBUZVWLHB-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.85
Rot. Bonds7

About 3-(4-methylbenzoyl)-5-(4-methylphenyl)-5-oxopentanoic acid

3-(4-methylbenzoyl)-5-(4-methylphenyl)-5-oxopentanoic acid (PubChem CID 154173226) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-(4-methylbenzoyl)-5-(4-methylphenyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name3-(4-methylbenzoyl)-5-(4-methylphenyl)-5-oxopentanoic acid
PubChem CID154173226
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name3-(4-methylbenzoyl)-5-(4-methylphenyl)-5-oxopentanoic acid
SMILESCc1ccc(C(=O)CC(CC(=O)O)C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H20O4/c1-13-3-7-15(8-4-13)18(21)11-17(12-19(22)23)20(24)16-9-5-14(2)6-10-16/h3-10,17H,11-12H2,1-2H3,(H,22,23)
InChIKeyHMPPCWBUZVWLHB-UHFFFAOYSA-N
XLogP3.85
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-(4-methylphenyl)butan-1-one
CID 55254036
4-(4-methylphenyl)-3-[(4-methylpiperidin-1-yl)methyl]-4-oxobutanoic acid
CID 82098824
2-[(4-hydroxyphenyl)methyl]-4-(4-methylphenyl)-4-oxobutanoic acid
CID 101200992
3-(4-chlorobenzoyl)pentanoic acid
CID 174540259
4-(4-methylphenyl)-3-[(3-methylpiperidin-1-yl)methyl]-4-oxobutanoic acid
CID 82098816
2-(2-carboxyethylamino)-4-(4-methylphenyl)-4-oxobutanoic acid
CID 45067979
4,4,4-trichloro-3-hydroxy-1-(4-methylphenyl)butan-1-one
CID 2775711
3-(cyclohexylamino)-4-(4-methylphenyl)-4-oxobutanoic acid
CID 82322304
4-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 146014920
3-methyl-4-(4-methylphenyl)pentanoic acid
CID 24973489
4-(4-methylbenzoyl)heptanedinitrile
CID 56927243
3-amino-5,5-dimethyl-1-(4-methylphenyl)hexan-1-one
CID 116614561

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylbenzoyl)-5-(4-methylphenyl)-5-oxopentanoic acid?
The IUPAC name of 3-(4-methylbenzoyl)-5-(4-methylphenyl)-5-oxopentanoic acid (CID 154173226) is 3-(4-methylbenzoyl)-5-(4-methylphenyl)-5-oxopentanoic acid.
What is the SMILES notation for 3-(4-methylbenzoyl)-5-(4-methylphenyl)-5-oxopentanoic acid?
The canonical SMILES for 3-(4-methylbenzoyl)-5-(4-methylphenyl)-5-oxopentanoic acid is Cc1ccc(C(=O)CC(CC(=O)O)C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 3-(4-methylbenzoyl)-5-(4-methylphenyl)-5-oxopentanoic acid?
The InChIKey is HMPPCWBUZVWLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4/c1-13-3-7-15(8-4-13)18(21)11-17(12-19(22)23)20(24)16-9-5-14(2)6-10-16/h3-10,17H,11-12H2,1-2H3,(H,22,23).
What are the key properties of 3-(4-methylbenzoyl)-5-(4-methylphenyl)-5-oxopentanoic acid?
3-(4-methylbenzoyl)-5-(4-methylphenyl)-5-oxopentanoic acid has a molecular weight of 324.38 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylbenzoyl)-5-(4-methylphenyl)-5-oxopentanoic acid is sourced from PubChem (CID 154173226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).