[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate

C30H28O8 — CID 6126022

IUPAC[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOc1ccc2oc(C)c(C(=O)Oc3ccc(/C=C/C(=O)c4ccc(OC)cc4OC)cc3OC)c2c1
InChIInChI=1S/C30H28O8/c1-6-36-21-10-14-25-23(16-21)29(18(2)37-25)30(32)38-26-13-8-19(15-28(26)35-5)7-12-24(31)22-11-9-20(33-3)17-27(22)34-4/h7-17H,6H2,1-5H3/b12-7+
InChIKeyGPVATUWBSJACKF-KPKJPENVSA-N
MW516.55 g/mol
LogP6.28
Rot. Bonds10

About [4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate

[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 6126022) has the molecular formula C30H28O8 and a molecular weight of 516.55 g/mol. Its IUPAC name is [4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Name[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate
PubChem CID6126022
Molecular FormulaC30H28O8
Molecular Weight516.55 g/mol
Exact Mass516.18
IUPAC Name[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOc1ccc2oc(C)c(C(=O)Oc3ccc(/C=C/C(=O)c4ccc(OC)cc4OC)cc3OC)c2c1
InChIInChI=1S/C30H28O8/c1-6-36-21-10-14-25-23(16-21)29(18(2)37-25)30(32)38-26-13-8-19(15-28(26)35-5)7-12-24(31)22-11-9-20(33-3)17-27(22)34-4/h7-17H,6H2,1-5H3/b12-7+
InChIKeyGPVATUWBSJACKF-KPKJPENVSA-N
XLogP6.28
TPSA93.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.55
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate 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

[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate
CID 6125715
[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate
CID 6126317
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
CID 6126309
[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate
CID 6124128
[2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate
CID 6125939
(E)-1-(2,5-dimethoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 7515329
2-[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 7946158
2-[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate
CID 8832808
(E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one
CID 46216664
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 6125451
3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-7-methoxychromen-2-one
CID 46369190
(E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxy-4-phenoxyphenyl)prop-2-en-1-one
CID 71593022

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of [4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate (CID 6126022) is [4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for [4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for [4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate is CCOc1ccc2oc(C)c(C(=O)Oc3ccc(/C=C/C(=O)c4ccc(OC)cc4OC)cc3OC)c2c1.
What is the InChIKey of [4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is GPVATUWBSJACKF-KPKJPENVSA-N. The full InChI is InChI=1S/C30H28O8/c1-6-36-21-10-14-25-23(16-21)29(18(2)37-25)30(32)38-26-13-8-19(15-28(26)35-5)7-12-24(31)22-11-9-20(33-3)17-27(22)34-4/h7-17H,6H2,1-5H3/b12-7+.
What are the key properties of [4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate?
[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 516.55 g/mol, XLogP of 6.28, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 6126022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).