ethyl 7-(3-cyclopentylpropanoyloxy)-3-(3,4-dimethoxyphenyl)-4-oxochromene-2-carboxylate

C28H30O8 — CID 4630206

IUPACethyl 7-(3-cyclopentylpropanoyloxy)-3-(3,4-dimethoxyphenyl)-4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1oc2cc(OC(=O)CCC3CCCC3)ccc2c(=O)c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C28H30O8/c1-4-34-28(31)27-25(18-10-13-21(32-2)23(15-18)33-3)26(30)20-12-11-19(16-22(20)36-27)35-24(29)14-9-17-7-5-6-8-17/h10-13,15-17H,4-9,14H2,1-3H3
InChIKeyGFOMQAQEVPKQAO-UHFFFAOYSA-N
MW494.54 g/mol
LogP5.53
Rot. Bonds9

About ethyl 7-(3-cyclopentylpropanoyloxy)-3-(3,4-dimethoxyphenyl)-4-oxochromene-2-carboxylate

ethyl 7-(3-cyclopentylpropanoyloxy)-3-(3,4-dimethoxyphenyl)-4-oxochromene-2-carboxylate (PubChem CID 4630206) has the molecular formula C28H30O8 and a molecular weight of 494.54 g/mol. Its IUPAC name is ethyl 7-(3-cyclopentylpropanoyloxy)-3-(3,4-dimethoxyphenyl)-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-(3-cyclopentylpropanoyloxy)-3-(3,4-dimethoxyphenyl)-4-oxochromene-2-carboxylate
PubChem CID4630206
Molecular FormulaC28H30O8
Molecular Weight494.54 g/mol
Exact Mass494.19
IUPAC Nameethyl 7-(3-cyclopentylpropanoyloxy)-3-(3,4-dimethoxyphenyl)-4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1oc2cc(OC(=O)CCC3CCCC3)ccc2c(=O)c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C28H30O8/c1-4-34-28(31)27-25(18-10-13-21(32-2)23(15-18)33-3)26(30)20-12-11-19(16-22(20)36-27)35-24(29)14-9-17-7-5-6-8-17/h10-13,15-17H,4-9,14H2,1-3H3
InChIKeyGFOMQAQEVPKQAO-UHFFFAOYSA-N
XLogP5.53
TPSA101.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.54
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 7-(3-cyclopentylpropanoyloxy)-3-(3,4-dimethoxyphenyl)-4-oxochromene-2-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

ethyl 3-(3,4-dimethoxyphenyl)-7-(2-ethoxy-2-oxo-1-phenylethoxy)-4-oxochromene-2-carboxylate
CID 5159013
3-[3-(3,4-dimethoxyphenyl)-2-ethoxycarbonyl-4-oxochromen-7-yl]oxycarbonyl-N-hydroxybenzeneamine oxide
CID 163128837
ethyl 7-(furan-2-carbonyloxy)-3-(4-methoxyphenyl)-4-oxochromene-2-carboxylate
CID 1332878
[3-(4-bromophenyl)-4-oxochromen-7-yl] 3-cyclopentylpropanoate
CID 4630049
ethyl 7-(furan-2-carbonyloxy)-3-(2-methoxyphenyl)-4-oxochromene-2-carboxylate
CID 1303888
ethyl 7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromene-2-carboxylate
CID 15486887
2-amino-3-(3,4-dimethoxyphenyl)-7-methoxychromen-4-one
CID 70689704
ethyl 3-(4-bromophenyl)-7-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-4-oxochromene-2-carboxylate
CID 1305750
ethyl 3-(4-bromophenyl)-7-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-4-oxochromene-2-carboxylate
CID 1305749
[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate
CID 4282780
[3-(4-ethoxycarbonylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
CID 95397751
propyl 2-[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
CID 2788873

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(3-cyclopentylpropanoyloxy)-3-(3,4-dimethoxyphenyl)-4-oxochromene-2-carboxylate?
The IUPAC name of ethyl 7-(3-cyclopentylpropanoyloxy)-3-(3,4-dimethoxyphenyl)-4-oxochromene-2-carboxylate (CID 4630206) is ethyl 7-(3-cyclopentylpropanoyloxy)-3-(3,4-dimethoxyphenyl)-4-oxochromene-2-carboxylate.
What is the SMILES notation for ethyl 7-(3-cyclopentylpropanoyloxy)-3-(3,4-dimethoxyphenyl)-4-oxochromene-2-carboxylate?
The canonical SMILES for ethyl 7-(3-cyclopentylpropanoyloxy)-3-(3,4-dimethoxyphenyl)-4-oxochromene-2-carboxylate is CCOC(=O)c1oc2cc(OC(=O)CCC3CCCC3)ccc2c(=O)c1-c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 7-(3-cyclopentylpropanoyloxy)-3-(3,4-dimethoxyphenyl)-4-oxochromene-2-carboxylate?
The InChIKey is GFOMQAQEVPKQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O8/c1-4-34-28(31)27-25(18-10-13-21(32-2)23(15-18)33-3)26(30)20-12-11-19(16-22(20)36-27)35-24(29)14-9-17-7-5-6-8-17/h10-13,15-17H,4-9,14H2,1-3H3.
What are the key properties of ethyl 7-(3-cyclopentylpropanoyloxy)-3-(3,4-dimethoxyphenyl)-4-oxochromene-2-carboxylate?
ethyl 7-(3-cyclopentylpropanoyloxy)-3-(3,4-dimethoxyphenyl)-4-oxochromene-2-carboxylate has a molecular weight of 494.54 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(3-cyclopentylpropanoyloxy)-3-(3,4-dimethoxyphenyl)-4-oxochromene-2-carboxylate is sourced from PubChem (CID 4630206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).