(E)-4-(6-ethyl-7-methoxy-4-oxochromen-2-yl)but-3-enoic acid

C16H16O5 — CID 170614114

IUPAC(E)-4-(6-ethyl-7-methoxy-4-oxochromen-2-yl)but-3-enoic acid
SMILESCCc1cc2c(=O)cc(/C=C/CC(=O)O)oc2cc1OC
InChIInChI=1S/C16H16O5/c1-3-10-7-12-13(17)8-11(5-4-6-16(18)19)21-15(12)9-14(10)20-2/h4-5,7-9H,3,6H2,1-2H3,(H,18,19)/b5-4+
InChIKeyIYPBBECGOHTIMF-SNAWJCMRSA-N
MW288.30 g/mol
LogP2.85
Rot. Bonds5

About (E)-4-(6-ethyl-7-methoxy-4-oxochromen-2-yl)but-3-enoic acid

(E)-4-(6-ethyl-7-methoxy-4-oxochromen-2-yl)but-3-enoic acid (PubChem CID 170614114) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is (E)-4-(6-ethyl-7-methoxy-4-oxochromen-2-yl)but-3-enoic acid.

Molecular Properties

Compound Name(E)-4-(6-ethyl-7-methoxy-4-oxochromen-2-yl)but-3-enoic acid
PubChem CID170614114
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name(E)-4-(6-ethyl-7-methoxy-4-oxochromen-2-yl)but-3-enoic acid
SMILESCCc1cc2c(=O)cc(/C=C/CC(=O)O)oc2cc1OC
InChIInChI=1S/C16H16O5/c1-3-10-7-12-13(17)8-11(5-4-6-16(18)19)21-15(12)9-14(10)20-2/h4-5,7-9H,3,6H2,1-2H3,(H,18,19)/b5-4+
InChIKeyIYPBBECGOHTIMF-SNAWJCMRSA-N
XLogP2.85
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (E)-4-(6-ethyl-7-methoxy-4-oxochromen-2-yl)but-3-enoic 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

5,7-dimethoxy-4-oxo-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]chromene-6-carboxylic acid
CID 57101478
4-(3-carboxyprop-1-enyl)-3,5-dimethoxybenzoic acid
CID 170484443
2-(6-ethyl-4-methyl-2-oxochromen-7-yl)oxyacetic acid
CID 794317
6-[5-(2-carboxy-7-methoxy-4-oxochromen-6-yl)oxypentoxy]-7-methoxy-4-oxochromene-2-carboxylic acid;dihydrate
CID 162076877
2-[(1E,3Z,5Z)-3,4-dimethoxyhepta-1,3,5-trienyl]-5-hydroxy-6,7-dimethoxychromen-4-one
CID 144525991
4-(6-amino-5-methoxy-3-pyridinyl)but-3-enoic acid
CID 170483537
N-[3-(1-benzofuran-2-yl)-6-ethyl-7-methoxy-2-methylchromen-4-ylidene]hydroxylamine
CID 927515
2-(5-ethyl-2,4-dimethoxyphenyl)propan-1-ol
CID 117322308
2-(hydroxymethyl)-6-methoxy-7-phenylmethoxychromen-4-one
CID 126484702
6-ethyl-7-methoxy-3-(4-methylphenyl)chromen-4-one
CID 58480721
4-ethyl-7-hydroxy-6-methoxychromen-2-one
CID 119087961
6-bromo-4-ethyl-7-methoxychromen-2-one
CID 130464576

Frequently Asked Questions

What is the IUPAC name of (E)-4-(6-ethyl-7-methoxy-4-oxochromen-2-yl)but-3-enoic acid?
The IUPAC name of (E)-4-(6-ethyl-7-methoxy-4-oxochromen-2-yl)but-3-enoic acid (CID 170614114) is (E)-4-(6-ethyl-7-methoxy-4-oxochromen-2-yl)but-3-enoic acid.
What is the SMILES notation for (E)-4-(6-ethyl-7-methoxy-4-oxochromen-2-yl)but-3-enoic acid?
The canonical SMILES for (E)-4-(6-ethyl-7-methoxy-4-oxochromen-2-yl)but-3-enoic acid is CCc1cc2c(=O)cc(/C=C/CC(=O)O)oc2cc1OC.
What is the InChIKey of (E)-4-(6-ethyl-7-methoxy-4-oxochromen-2-yl)but-3-enoic acid?
The InChIKey is IYPBBECGOHTIMF-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H16O5/c1-3-10-7-12-13(17)8-11(5-4-6-16(18)19)21-15(12)9-14(10)20-2/h4-5,7-9H,3,6H2,1-2H3,(H,18,19)/b5-4+.
What are the key properties of (E)-4-(6-ethyl-7-methoxy-4-oxochromen-2-yl)but-3-enoic acid?
(E)-4-(6-ethyl-7-methoxy-4-oxochromen-2-yl)but-3-enoic acid has a molecular weight of 288.30 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(6-ethyl-7-methoxy-4-oxochromen-2-yl)but-3-enoic acid is sourced from PubChem (CID 170614114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).