4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid

C19H18O6 — CID 10020239

IUPAC4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid
SMILESCOc1cc(OC)c(C(=O)/C=C/c2ccc(C(=O)O)cc2)c(OC)c1
InChIInChI=1S/C19H18O6/c1-23-14-10-16(24-2)18(17(11-14)25-3)15(20)9-6-12-4-7-13(8-5-12)19(21)22/h4-11H,1-3H3,(H,21,22)/b9-6+
InChIKeyICJRDTXRRVFKNB-RMKNXTFCSA-N
MW342.35 g/mol
LogP3.31
Rot. Bonds7

About 4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid

4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid (PubChem CID 10020239) has the molecular formula C19H18O6 and a molecular weight of 342.35 g/mol. Its IUPAC name is 4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid
PubChem CID10020239
Molecular FormulaC19H18O6
Molecular Weight342.35 g/mol
Exact Mass342.11
IUPAC Name4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid
SMILESCOc1cc(OC)c(C(=O)/C=C/c2ccc(C(=O)O)cc2)c(OC)c1
InChIInChI=1S/C19H18O6/c1-23-14-10-16(24-2)18(17(11-14)25-3)15(20)9-6-12-4-7-13(8-5-12)19(21)22/h4-11H,1-3H3,(H,21,22)/b9-6+
InChIKeyICJRDTXRRVFKNB-RMKNXTFCSA-N
XLogP3.31
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-methoxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 5378566
3-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid
CID 10405090
[3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] benzoate
CID 20542196
[3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)(1,2,3-13C3)prop-2-enoyl]phenyl] acetate
CID 46702268
3-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one
CID 3938424
(Z)-3-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one
CID 98822160
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzoic acid
CID 15511507
(E)-3-(3,5-difluorophenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 139593021
[3,5-dimethoxy-2-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl] (2S)-2-aminopropanoate
CID 54364260
1-(2,4-dimethoxy-6-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 71963848
[3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] (2S)-2-aminopropanoate;hydrobromide
CID 70455143
[4-[(E)-3-(2,4-dibenzoyloxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] benzoate
CID 46735342

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid (CID 10020239) is 4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid is COc1cc(OC)c(C(=O)/C=C/c2ccc(C(=O)O)cc2)c(OC)c1.
What is the InChIKey of 4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid?
The InChIKey is ICJRDTXRRVFKNB-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H18O6/c1-23-14-10-16(24-2)18(17(11-14)25-3)15(20)9-6-12-4-7-13(8-5-12)19(21)22/h4-11H,1-3H3,(H,21,22)/b9-6+.
What are the key properties of 4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid?
4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid has a molecular weight of 342.35 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 10020239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).