2-[3-(4-cyclohexylphenyl)-3-oxoprop-1-enyl]benzoic acid

C22H22O3 — CID 4749941

IUPAC2-[3-(4-cyclohexylphenyl)-3-oxoprop-1-enyl]benzoic acid
SMILESO=C(C=Cc1ccccc1C(=O)O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C22H22O3/c23-21(15-14-18-8-4-5-9-20(18)22(24)25)19-12-10-17(11-13-19)16-6-2-1-3-7-16/h4-5,8-16H,1-3,6-7H2,(H,24,25)
InChIKeyZPIKEWOTSRWJRD-UHFFFAOYSA-N
MW334.42 g/mol
LogP5.33
Rot. Bonds5

About 2-[3-(4-cyclohexylphenyl)-3-oxoprop-1-enyl]benzoic acid

2-[3-(4-cyclohexylphenyl)-3-oxoprop-1-enyl]benzoic acid (PubChem CID 4749941) has the molecular formula C22H22O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-[3-(4-cyclohexylphenyl)-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name2-[3-(4-cyclohexylphenyl)-3-oxoprop-1-enyl]benzoic acid
PubChem CID4749941
Molecular FormulaC22H22O3
Molecular Weight334.42 g/mol
Exact Mass334.16
IUPAC Name2-[3-(4-cyclohexylphenyl)-3-oxoprop-1-enyl]benzoic acid
SMILESO=C(C=Cc1ccccc1C(=O)O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C22H22O3/c23-21(15-14-18-8-4-5-9-20(18)22(24)25)19-12-10-17(11-13-19)16-6-2-1-3-7-16/h4-5,8-16H,1-3,6-7H2,(H,24,25)
InChIKeyZPIKEWOTSRWJRD-UHFFFAOYSA-N
XLogP5.33
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.42
LogP ≤ 55.33
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-cyclohexylphenyl)-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 2-[3-(4-cyclohexylphenyl)-3-oxoprop-1-enyl]benzoic acid (CID 4749941) is 2-[3-(4-cyclohexylphenyl)-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 2-[3-(4-cyclohexylphenyl)-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 2-[3-(4-cyclohexylphenyl)-3-oxoprop-1-enyl]benzoic acid is O=C(C=Cc1ccccc1C(=O)O)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 2-[3-(4-cyclohexylphenyl)-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is ZPIKEWOTSRWJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O3/c23-21(15-14-18-8-4-5-9-20(18)22(24)25)19-12-10-17(11-13-19)16-6-2-1-3-7-16/h4-5,8-16H,1-3,6-7H2,(H,24,25).
What are the key properties of 2-[3-(4-cyclohexylphenyl)-3-oxoprop-1-enyl]benzoic acid?
2-[3-(4-cyclohexylphenyl)-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 334.42 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-cyclohexylphenyl)-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 4749941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).