4-[(E)-3-(3,4-diethylphenyl)-3-oxoprop-1-enyl]benzoic acid

C20H20O3 — CID 10063873

IUPAC4-[(E)-3-(3,4-diethylphenyl)-3-oxoprop-1-enyl]benzoic acid
SMILESCCc1ccc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc1CC
InChIInChI=1S/C20H20O3/c1-3-15-10-11-18(13-16(15)4-2)19(21)12-7-14-5-8-17(9-6-14)20(22)23/h5-13H,3-4H2,1-2H3,(H,22,23)/b12-7+
InChIKeyDYHCWMITYZUGTR-KPKJPENVSA-N
MW308.38 g/mol
LogP4.41
Rot. Bonds6

About 4-[(E)-3-(3,4-diethylphenyl)-3-oxoprop-1-enyl]benzoic acid

4-[(E)-3-(3,4-diethylphenyl)-3-oxoprop-1-enyl]benzoic acid (PubChem CID 10063873) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is 4-[(E)-3-(3,4-diethylphenyl)-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-(3,4-diethylphenyl)-3-oxoprop-1-enyl]benzoic acid
PubChem CID10063873
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Name4-[(E)-3-(3,4-diethylphenyl)-3-oxoprop-1-enyl]benzoic acid
SMILESCCc1ccc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc1CC
InChIInChI=1S/C20H20O3/c1-3-15-10-11-18(13-16(15)4-2)19(21)12-7-14-5-8-17(9-6-14)20(22)23/h5-13H,3-4H2,1-2H3,(H,22,23)/b12-7+
InChIKeyDYHCWMITYZUGTR-KPKJPENVSA-N
XLogP4.41
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 ≤ 54.41
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 4-[(E)-3-(3,4-diethylphenyl)-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-3-(3,4-diethylphenyl)-3-oxoprop-1-enyl]benzoic acid (CID 10063873) is 4-[(E)-3-(3,4-diethylphenyl)-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-(3,4-diethylphenyl)-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-(3,4-diethylphenyl)-3-oxoprop-1-enyl]benzoic acid is CCc1ccc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc1CC.
What is the InChIKey of 4-[(E)-3-(3,4-diethylphenyl)-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is DYHCWMITYZUGTR-KPKJPENVSA-N. The full InChI is InChI=1S/C20H20O3/c1-3-15-10-11-18(13-16(15)4-2)19(21)12-7-14-5-8-17(9-6-14)20(22)23/h5-13H,3-4H2,1-2H3,(H,22,23)/b12-7+.
What are the key properties of 4-[(E)-3-(3,4-diethylphenyl)-3-oxoprop-1-enyl]benzoic acid?
4-[(E)-3-(3,4-diethylphenyl)-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 308.38 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(3,4-diethylphenyl)-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 10063873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).