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

C19H18O6 — CID 10405090

IUPAC3-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid
SMILESCOc1cc(OC)c(C(=O)/C=C/c2cccc(C(=O)O)c2)c(OC)c1
InChIInChI=1S/C19H18O6/c1-23-14-10-16(24-2)18(17(11-14)25-3)15(20)8-7-12-5-4-6-13(9-12)19(21)22/h4-11H,1-3H3,(H,21,22)/b8-7+
InChIKeyRYRJTIGLOYKTHV-BQYQJAHWSA-N
MW342.35 g/mol
LogP3.31
Rot. Bonds7

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

3-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid (PubChem CID 10405090) has the molecular formula C19H18O6 and a molecular weight of 342.35 g/mol. Its IUPAC name is 3-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name3-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid
PubChem CID10405090
Molecular FormulaC19H18O6
Molecular Weight342.35 g/mol
Exact Mass342.11
IUPAC Name3-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid
SMILESCOc1cc(OC)c(C(=O)/C=C/c2cccc(C(=O)O)c2)c(OC)c1
InChIInChI=1S/C19H18O6/c1-23-14-10-16(24-2)18(17(11-14)25-3)15(20)8-7-12-5-4-6-13(9-12)19(21)22/h4-11H,1-3H3,(H,21,22)/b8-7+
InChIKeyRYRJTIGLOYKTHV-BQYQJAHWSA-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

4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid
CID 10020239
3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 91944332
(E)-3-(4-methoxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 5378566
[3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] benzoate
CID 20542196
(E)-3-(2,6-dimethoxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 16754161
[3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)(1,2,3-13C3)prop-2-enoyl]phenyl] acetate
CID 46702268
(E)-3-(3,5-difluorophenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 139593021
(E)-3-(2-fluorophenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 127043928
1-(2,4-dimethoxy-6-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 71963848
[4-[(E)-3-(2,4-dibenzoyloxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] benzoate
CID 46735342
1-(2,4-dimethoxyphenyl)-3-[3-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 4203282
(E)-1-(2,4-dimethoxyphenyl)-3-[3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 6035620

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid?
The IUPAC name of 3-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid (CID 10405090) is 3-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid.
What is the SMILES notation for 3-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid?
The canonical SMILES for 3-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid is COc1cc(OC)c(C(=O)/C=C/c2cccc(C(=O)O)c2)c(OC)c1.
What is the InChIKey of 3-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid?
The InChIKey is RYRJTIGLOYKTHV-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H18O6/c1-23-14-10-16(24-2)18(17(11-14)25-3)15(20)8-7-12-5-4-6-13(9-12)19(21)22/h4-11H,1-3H3,(H,21,22)/b8-7+.
What are the key properties of 3-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid?
3-[(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 3-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 10405090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).