ethyl 2-oxo-7-(3,4,5-triethoxybenzoyl)oxychromene-3-carboxylate

C25H26O9 — CID 19181570

IUPACethyl 2-oxo-7-(3,4,5-triethoxybenzoyl)oxychromene-3-carboxylate
SMILESCCOC(=O)c1cc2ccc(OC(=O)c3cc(OCC)c(OCC)c(OCC)c3)cc2oc1=O
InChIInChI=1S/C25H26O9/c1-5-29-20-12-16(13-21(30-6-2)22(20)31-7-3)23(26)33-17-10-9-15-11-18(24(27)32-8-4)25(28)34-19(15)14-17/h9-14H,5-8H2,1-4H3
InChIKeyYTGBYAMKAKTXFL-UHFFFAOYSA-N
MW470.47 g/mol
LogP4.39
Rot. Bonds10

About ethyl 2-oxo-7-(3,4,5-triethoxybenzoyl)oxychromene-3-carboxylate

ethyl 2-oxo-7-(3,4,5-triethoxybenzoyl)oxychromene-3-carboxylate (PubChem CID 19181570) has the molecular formula C25H26O9 and a molecular weight of 470.47 g/mol. Its IUPAC name is ethyl 2-oxo-7-(3,4,5-triethoxybenzoyl)oxychromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-7-(3,4,5-triethoxybenzoyl)oxychromene-3-carboxylate
PubChem CID19181570
Molecular FormulaC25H26O9
Molecular Weight470.47 g/mol
Exact Mass470.16
IUPAC Nameethyl 2-oxo-7-(3,4,5-triethoxybenzoyl)oxychromene-3-carboxylate
SMILESCCOC(=O)c1cc2ccc(OC(=O)c3cc(OCC)c(OCC)c(OCC)c3)cc2oc1=O
InChIInChI=1S/C25H26O9/c1-5-29-20-12-16(13-21(30-6-2)22(20)31-7-3)23(26)33-17-10-9-15-11-18(24(27)32-8-4)25(28)34-19(15)14-17/h9-14H,5-8H2,1-4H3
InChIKeyYTGBYAMKAKTXFL-UHFFFAOYSA-N
XLogP4.39
TPSA110.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.47
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 2-oxo-7-(3,4,5-triethoxybenzoyl)oxychromene-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

ethyl 7-(3,4-dimethoxybenzoyl)oxy-2-oxochromene-3-carboxylate
CID 19181559
ethyl 7-acetyloxy-2-oxochromene-3-carboxylate
CID 688600
[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 3,4,5-triethoxybenzoate
CID 19186177
ethyl 7-(1-benzofuran-2-carbonyloxy)-2-oxochromene-3-carboxylate
CID 19189332
ethyl 7-(3-chloropropoxy)-2-oxochromene-3-carboxylate
CID 168865434
ethyl 7-[2-(4-chlorophenoxy)acetyl]oxy-2-oxochromene-3-carboxylate
CID 19179575
ethyl 7-[2-(2-bromo-4-methylphenoxy)acetyl]oxy-2-oxochromene-3-carboxylate
CID 19179984
ethyl 2-oxo-7-[2-(4-phenylphenoxy)acetyl]oxychromene-3-carboxylate
CID 19180001
7-ethoxy-3-(7-ethoxy-2-oxochromene-3-carbonyl)chromen-2-one
CID 139788868
ethyl 7-[(2,6-dichlorophenyl)methoxy]-2-oxochromene-3-carboxylate
CID 19204595
ethyl 7-(4-methylphenyl)-2-oxochromene-3-carboxylate
CID 50994673
(3-carbamoyl-2-oxochromen-7-yl) 2-(2-ethoxyphenoxy)acetate
CID 19186836

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-7-(3,4,5-triethoxybenzoyl)oxychromene-3-carboxylate?
The IUPAC name of ethyl 2-oxo-7-(3,4,5-triethoxybenzoyl)oxychromene-3-carboxylate (CID 19181570) is ethyl 2-oxo-7-(3,4,5-triethoxybenzoyl)oxychromene-3-carboxylate.
What is the SMILES notation for ethyl 2-oxo-7-(3,4,5-triethoxybenzoyl)oxychromene-3-carboxylate?
The canonical SMILES for ethyl 2-oxo-7-(3,4,5-triethoxybenzoyl)oxychromene-3-carboxylate is CCOC(=O)c1cc2ccc(OC(=O)c3cc(OCC)c(OCC)c(OCC)c3)cc2oc1=O.
What is the InChIKey of ethyl 2-oxo-7-(3,4,5-triethoxybenzoyl)oxychromene-3-carboxylate?
The InChIKey is YTGBYAMKAKTXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O9/c1-5-29-20-12-16(13-21(30-6-2)22(20)31-7-3)23(26)33-17-10-9-15-11-18(24(27)32-8-4)25(28)34-19(15)14-17/h9-14H,5-8H2,1-4H3.
What are the key properties of ethyl 2-oxo-7-(3,4,5-triethoxybenzoyl)oxychromene-3-carboxylate?
ethyl 2-oxo-7-(3,4,5-triethoxybenzoyl)oxychromene-3-carboxylate has a molecular weight of 470.47 g/mol, XLogP of 4.39, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-7-(3,4,5-triethoxybenzoyl)oxychromene-3-carboxylate is sourced from PubChem (CID 19181570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).