3-[3-oxo-4-(4-propan-2-ylphenyl)but-1-enyl]benzoic acid

C20H20O3 — CID 123573422

IUPAC3-[3-oxo-4-(4-propan-2-ylphenyl)but-1-enyl]benzoic acid
SMILESCC(C)c1ccc(CC(=O)C=Cc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C20H20O3/c1-14(2)17-9-6-16(7-10-17)13-19(21)11-8-15-4-3-5-18(12-15)20(22)23/h3-12,14H,13H2,1-2H3,(H,22,23)
InChIKeyNSUOQABZOOMDGE-UHFFFAOYSA-N
MW308.38 g/mol
LogP4.33
Rot. Bonds6

About 3-[3-oxo-4-(4-propan-2-ylphenyl)but-1-enyl]benzoic acid

3-[3-oxo-4-(4-propan-2-ylphenyl)but-1-enyl]benzoic acid (PubChem CID 123573422) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-[3-oxo-4-(4-propan-2-ylphenyl)but-1-enyl]benzoic acid.

Molecular Properties

Compound Name3-[3-oxo-4-(4-propan-2-ylphenyl)but-1-enyl]benzoic acid
PubChem CID123573422
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Name3-[3-oxo-4-(4-propan-2-ylphenyl)but-1-enyl]benzoic acid
SMILESCC(C)c1ccc(CC(=O)C=Cc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C20H20O3/c1-14(2)17-9-6-16(7-10-17)13-19(21)11-8-15-4-3-5-18(12-15)20(22)23/h3-12,14H,13H2,1-2H3,(H,22,23)
InChIKeyNSUOQABZOOMDGE-UHFFFAOYSA-N
XLogP4.33
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ketoprofen
CID 3825
Bexarotene
CID 82146
Fenbufen
CID 3335
P-Toluic Acid
CID 7470
4-tert-Butylbenzoic acid
CID 7403
2-Methylbenzoic acid
CID 8373
Dexketoprofen
CID 667550
4-Isopropylbenzoic Acid
CID 10820
9-Anthracenecarboxylic acid
CID 2201
3-Methylbenzoic acid
CID 7418
(1,1'-Biphenyl)-4-carboxylic acid
CID 66724
1-Naphthoic acid
CID 6847

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-4-(4-propan-2-ylphenyl)but-1-enyl]benzoic acid?
The IUPAC name of 3-[3-oxo-4-(4-propan-2-ylphenyl)but-1-enyl]benzoic acid (CID 123573422) is 3-[3-oxo-4-(4-propan-2-ylphenyl)but-1-enyl]benzoic acid.
What is the SMILES notation for 3-[3-oxo-4-(4-propan-2-ylphenyl)but-1-enyl]benzoic acid?
The canonical SMILES for 3-[3-oxo-4-(4-propan-2-ylphenyl)but-1-enyl]benzoic acid is CC(C)c1ccc(CC(=O)C=Cc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[3-oxo-4-(4-propan-2-ylphenyl)but-1-enyl]benzoic acid?
The InChIKey is NSUOQABZOOMDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O3/c1-14(2)17-9-6-16(7-10-17)13-19(21)11-8-15-4-3-5-18(12-15)20(22)23/h3-12,14H,13H2,1-2H3,(H,22,23).
What are the key properties of 3-[3-oxo-4-(4-propan-2-ylphenyl)but-1-enyl]benzoic acid?
3-[3-oxo-4-(4-propan-2-ylphenyl)but-1-enyl]benzoic acid has a molecular weight of 308.38 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-4-(4-propan-2-ylphenyl)but-1-enyl]benzoic acid is sourced from PubChem (CID 123573422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).