6-O-ethyl 7-O-methyl 2-oxo-3,4-diphenylchromene-6,7-dicarboxylate

C26H20O6 — CID 134912171

IUPAC6-O-ethyl 7-O-methyl 2-oxo-3,4-diphenylchromene-6,7-dicarboxylate
SMILESCCOC(=O)c1cc2c(-c3ccccc3)c(-c3ccccc3)c(=O)oc2cc1C(=O)OC
InChIInChI=1S/C26H20O6/c1-3-31-25(28)18-14-20-21(15-19(18)24(27)30-2)32-26(29)23(17-12-8-5-9-13-17)22(20)16-10-6-4-7-11-16/h4-15H,3H2,1-2H3
InChIKeyBESLOCOWULGSMI-UHFFFAOYSA-N
MW428.44 g/mol
LogP5.09
Rot. Bonds5

About 6-O-ethyl 7-O-methyl 2-oxo-3,4-diphenylchromene-6,7-dicarboxylate

6-O-ethyl 7-O-methyl 2-oxo-3,4-diphenylchromene-6,7-dicarboxylate (PubChem CID 134912171) has the molecular formula C26H20O6 and a molecular weight of 428.44 g/mol. Its IUPAC name is 6-O-ethyl 7-O-methyl 2-oxo-3,4-diphenylchromene-6,7-dicarboxylate.

Molecular Properties

Compound Name6-O-ethyl 7-O-methyl 2-oxo-3,4-diphenylchromene-6,7-dicarboxylate
PubChem CID134912171
Molecular FormulaC26H20O6
Molecular Weight428.44 g/mol
Exact Mass428.13
IUPAC Name6-O-ethyl 7-O-methyl 2-oxo-3,4-diphenylchromene-6,7-dicarboxylate
SMILESCCOC(=O)c1cc2c(-c3ccccc3)c(-c3ccccc3)c(=O)oc2cc1C(=O)OC
InChIInChI=1S/C26H20O6/c1-3-31-25(28)18-14-20-21(15-19(18)24(27)30-2)32-26(29)23(17-12-8-5-9-13-17)22(20)16-10-6-4-7-11-16/h4-15H,3H2,1-2H3
InChIKeyBESLOCOWULGSMI-UHFFFAOYSA-N
XLogP5.09
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.44
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-methoxyphenyl)-9-oxo-3-phenylxanthene-2-carboxylate
CID 164686101
ethyl 5,6-dibenzyl-2-oxochromene-3-carboxylate
CID 87515912
ethyl 2-(methylamino)-5-oxochromeno[4,3-b]pyridine-3-carboxylate
CID 2754639
ethyl 2-(6-chloro-2-oxo-4-phenylchromen-3-yl)acetate
CID 54435125
ethyl 2,5-dimethyl-3,4-diphenylbenzoate
CID 102473305
ethyl 2-oxo-3-(5-phenyl-1,3,4-oxadiazol-2-yl)-7-phosphanylchromene-4-carboxylate
CID 89098683
7-ethoxy-3-(4-methoxyphenyl)-4-phenylchromen-2-one
CID 5038923
ethyl 3,12-dioxopyrano[3,2-a]xanthene-2-carboxylate
CID 102107921
ethyl 5-methyl-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate
CID 19132763
ethyl 7-hydroxy-5-methyl-2-oxochromene-3-carboxylate
CID 23085530
ethyl 4-oxo-3-phenyl-1H-chromeno[4,3-b]pyrrole-2-carboxylate
CID 53377063
ethyl 2-amino-5-oxochromeno[4,3-b]pyridin-1-ium-3-carboxylate
CID 7056969

Frequently Asked Questions

What is the IUPAC name of 6-O-ethyl 7-O-methyl 2-oxo-3,4-diphenylchromene-6,7-dicarboxylate?
The IUPAC name of 6-O-ethyl 7-O-methyl 2-oxo-3,4-diphenylchromene-6,7-dicarboxylate (CID 134912171) is 6-O-ethyl 7-O-methyl 2-oxo-3,4-diphenylchromene-6,7-dicarboxylate.
What is the SMILES notation for 6-O-ethyl 7-O-methyl 2-oxo-3,4-diphenylchromene-6,7-dicarboxylate?
The canonical SMILES for 6-O-ethyl 7-O-methyl 2-oxo-3,4-diphenylchromene-6,7-dicarboxylate is CCOC(=O)c1cc2c(-c3ccccc3)c(-c3ccccc3)c(=O)oc2cc1C(=O)OC.
What is the InChIKey of 6-O-ethyl 7-O-methyl 2-oxo-3,4-diphenylchromene-6,7-dicarboxylate?
The InChIKey is BESLOCOWULGSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O6/c1-3-31-25(28)18-14-20-21(15-19(18)24(27)30-2)32-26(29)23(17-12-8-5-9-13-17)22(20)16-10-6-4-7-11-16/h4-15H,3H2,1-2H3.
What are the key properties of 6-O-ethyl 7-O-methyl 2-oxo-3,4-diphenylchromene-6,7-dicarboxylate?
6-O-ethyl 7-O-methyl 2-oxo-3,4-diphenylchromene-6,7-dicarboxylate has a molecular weight of 428.44 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-ethyl 7-O-methyl 2-oxo-3,4-diphenylchromene-6,7-dicarboxylate is sourced from PubChem (CID 134912171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).