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

C17H14O4 — CID 91944332

IUPAC3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
SMILESCOc1ccc(C(=O)C=Cc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C17H14O4/c1-21-15-8-6-13(7-9-15)16(18)10-5-12-3-2-4-14(11-12)17(19)20/h2-11H,1H3,(H,19,20)
InChIKeyAMTAECHJMBYSDJ-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.29
Rot. Bonds5

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

3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoic acid (PubChem CID 91944332) has the molecular formula C17H14O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
PubChem CID91944332
Molecular FormulaC17H14O4
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Name3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
SMILESCOc1ccc(C(=O)C=Cc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C17H14O4/c1-21-15-8-6-13(7-9-15)16(18)10-5-12-3-2-4-14(11-12)17(19)20/h2-11H,1H3,(H,19,20)
InChIKeyAMTAECHJMBYSDJ-UHFFFAOYSA-N
XLogP3.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 92913082
[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-methoxybenzoate
CID 5088437
3-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid
CID 10405090
(E)-3-(4-methoxyphenyl)-1-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 6153080
[4-[3-(3-methoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
CID 3494985
(E)-3-(3-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 12632556
3-(3,5-dimethoxyphenyl)-1-phenylprop-2-en-1-one
CID 54421018
(E)-1-(4-ethoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 5346015
[3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 6267234
(E)-1-[4-(4-methoxyphenyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 139061935
[3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] cyclopropanecarboxylate
CID 3629356
1-[4-(4-bromobutoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 168866675

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoic acid (CID 91944332) is 3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoic acid is COc1ccc(C(=O)C=Cc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is AMTAECHJMBYSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O4/c1-21-15-8-6-13(7-9-15)16(18)10-5-12-3-2-4-14(11-12)17(19)20/h2-11H,1H3,(H,19,20).
What are the key properties of 3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoic acid?
3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 282.30 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 91944332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).