ethyl 5,6-dibenzyl-2-oxochromene-3-carboxylate

C26H22O4 — CID 87515912

IUPACethyl 5,6-dibenzyl-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1cc2c(Cc3ccccc3)c(Cc3ccccc3)ccc2oc1=O
InChIInChI=1S/C26H22O4/c1-2-29-25(27)23-17-22-21(16-19-11-7-4-8-12-19)20(13-14-24(22)30-26(23)28)15-18-9-5-3-6-10-18/h3-14,17H,2,15-16H2,1H3
InChIKeyYHFJYSXQKRWCGY-UHFFFAOYSA-N
MW398.46 g/mol
LogP5.15
Rot. Bonds6

About ethyl 5,6-dibenzyl-2-oxochromene-3-carboxylate

ethyl 5,6-dibenzyl-2-oxochromene-3-carboxylate (PubChem CID 87515912) has the molecular formula C26H22O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is ethyl 5,6-dibenzyl-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5,6-dibenzyl-2-oxochromene-3-carboxylate
PubChem CID87515912
Molecular FormulaC26H22O4
Molecular Weight398.46 g/mol
Exact Mass398.15
IUPAC Nameethyl 5,6-dibenzyl-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1cc2c(Cc3ccccc3)c(Cc3ccccc3)ccc2oc1=O
InChIInChI=1S/C26H22O4/c1-2-29-25(27)23-17-22-21(16-19-11-7-4-8-12-19)20(13-14-24(22)30-26(23)28)15-18-9-5-3-6-10-18/h3-14,17H,2,15-16H2,1H3
InChIKeyYHFJYSXQKRWCGY-UHFFFAOYSA-N
XLogP5.15
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,12-dioxopyrano[3,2-a]xanthene-2-carboxylate
CID 102107921
ethyl 7-hydroxy-5-methyl-2-oxochromene-3-carboxylate
CID 23085530
ethyl 6-chloro-2-oxo-7-phenylmethoxychromene-3-carboxylate
CID 46838320
ethyl 4-benzyl-5-methylfuran-2-carboxylate
CID 102582435
ethyl 6-bromo-2-oxochromene-3-carboxylate
CID 691747
6-O-ethyl 7-O-methyl 2-oxo-3,4-diphenylchromene-6,7-dicarboxylate
CID 134912171
ethyl 4-benzyl-2,3-dichlorobenzoate
CID 70381316
ethyl 2-amino-5-oxochromeno[4,3-b]pyridin-1-ium-3-carboxylate
CID 7056969
ethyl 7-(1-benzofuran-2-carbonyloxy)-2-oxochromene-3-carboxylate
CID 19189332
ethyl 4-benzyl-5-oxo-2H-1,2-oxazole-3-carboxylate
CID 134908802
ethyl 7-acetyloxy-2-oxochromene-3-carboxylate
CID 688600
ethyl 2-(methylamino)-5-oxochromeno[4,3-b]pyridine-3-carboxylate
CID 2754639

Frequently Asked Questions

What is the IUPAC name of ethyl 5,6-dibenzyl-2-oxochromene-3-carboxylate?
The IUPAC name of ethyl 5,6-dibenzyl-2-oxochromene-3-carboxylate (CID 87515912) is ethyl 5,6-dibenzyl-2-oxochromene-3-carboxylate.
What is the SMILES notation for ethyl 5,6-dibenzyl-2-oxochromene-3-carboxylate?
The canonical SMILES for ethyl 5,6-dibenzyl-2-oxochromene-3-carboxylate is CCOC(=O)c1cc2c(Cc3ccccc3)c(Cc3ccccc3)ccc2oc1=O.
What is the InChIKey of ethyl 5,6-dibenzyl-2-oxochromene-3-carboxylate?
The InChIKey is YHFJYSXQKRWCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O4/c1-2-29-25(27)23-17-22-21(16-19-11-7-4-8-12-19)20(13-14-24(22)30-26(23)28)15-18-9-5-3-6-10-18/h3-14,17H,2,15-16H2,1H3.
What are the key properties of ethyl 5,6-dibenzyl-2-oxochromene-3-carboxylate?
ethyl 5,6-dibenzyl-2-oxochromene-3-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,6-dibenzyl-2-oxochromene-3-carboxylate is sourced from PubChem (CID 87515912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).