4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxobutanoic acid

C14H14O7 — CID 175117816

IUPAC4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxobutanoic acid
SMILESCOc1cc(C=CC(=O)OC(=O)CCC(=O)O)ccc1O
InChIInChI=1S/C14H14O7/c1-20-11-8-9(2-4-10(11)15)3-6-13(18)21-14(19)7-5-12(16)17/h2-4,6,8,15H,5,7H2,1H3,(H,16,17)
InChIKeyQGESCFYHHKJEAX-UHFFFAOYSA-N
MW294.26 g/mol
LogP1.35
Rot. Bonds6

About 4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxobutanoic acid

4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxobutanoic acid (PubChem CID 175117816) has the molecular formula C14H14O7 and a molecular weight of 294.26 g/mol. Its IUPAC name is 4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxobutanoic acid
PubChem CID175117816
Molecular FormulaC14H14O7
Molecular Weight294.26 g/mol
Exact Mass294.07
IUPAC Name4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxobutanoic acid
SMILESCOc1cc(C=CC(=O)OC(=O)CCC(=O)O)ccc1O
InChIInChI=1S/C14H14O7/c1-20-11-8-9(2-4-10(11)15)3-6-13(18)21-14(19)7-5-12(16)17/h2-4,6,8,15H,5,7H2,1H3,(H,16,17)
InChIKeyQGESCFYHHKJEAX-UHFFFAOYSA-N
XLogP1.35
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxobutanoic acid
CID 88545845
23-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytricosanoic acid
CID 101364189
[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-eneperoxoate
CID 155779332
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]pentanedioic acid
CID 175321017
2-methoxyethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 86717646
phosphanyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;tungsten
CID 58284204
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
trisodium;hydride;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 174973622
24-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytetracosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11967021

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxobutanoic acid?
The IUPAC name of 4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxobutanoic acid (CID 175117816) is 4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxobutanoic acid is COc1cc(C=CC(=O)OC(=O)CCC(=O)O)ccc1O.
What is the InChIKey of 4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxobutanoic acid?
The InChIKey is QGESCFYHHKJEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O7/c1-20-11-8-9(2-4-10(11)15)3-6-13(18)21-14(19)7-5-12(16)17/h2-4,6,8,15H,5,7H2,1H3,(H,16,17).
What are the key properties of 4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxobutanoic acid?
4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxobutanoic acid has a molecular weight of 294.26 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxobutanoic acid is sourced from PubChem (CID 175117816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).