5-ethoxy-9-methyl-3-(7-methyl-2-oxochromen-4-yl)-5H-pyrano[3,2-c]chromen-2-one

C25H20O6 — CID 25108252

IUPAC5-ethoxy-9-methyl-3-(7-methyl-2-oxochromen-4-yl)-5H-pyrano[3,2-c]chromen-2-one
SMILESCCOC1Oc2ccc(C)cc2-c2oc(=O)c(-c3cc(=O)oc4cc(C)ccc34)cc21
InChIInChI=1S/C25H20O6/c1-4-28-25-19-11-17(16-12-22(26)29-21-10-14(3)5-7-15(16)21)24(27)31-23(19)18-9-13(2)6-8-20(18)30-25/h5-12,25H,4H2,1-3H3
InChIKeyWCGCWIVDOKSMEE-UHFFFAOYSA-N
MW416.43 g/mol
LogP5.12
Rot. Bonds3

About 5-ethoxy-9-methyl-3-(7-methyl-2-oxochromen-4-yl)-5H-pyrano[3,2-c]chromen-2-one

5-ethoxy-9-methyl-3-(7-methyl-2-oxochromen-4-yl)-5H-pyrano[3,2-c]chromen-2-one (PubChem CID 25108252) has the molecular formula C25H20O6 and a molecular weight of 416.43 g/mol. Its IUPAC name is 5-ethoxy-9-methyl-3-(7-methyl-2-oxochromen-4-yl)-5H-pyrano[3,2-c]chromen-2-one.

Molecular Properties

Compound Name5-ethoxy-9-methyl-3-(7-methyl-2-oxochromen-4-yl)-5H-pyrano[3,2-c]chromen-2-one
PubChem CID25108252
Molecular FormulaC25H20O6
Molecular Weight416.43 g/mol
Exact Mass416.13
IUPAC Name5-ethoxy-9-methyl-3-(7-methyl-2-oxochromen-4-yl)-5H-pyrano[3,2-c]chromen-2-one
SMILESCCOC1Oc2ccc(C)cc2-c2oc(=O)c(-c3cc(=O)oc4cc(C)ccc34)cc21
InChIInChI=1S/C25H20O6/c1-4-28-25-19-11-17(16-12-22(26)29-21-10-14(3)5-7-15(16)21)24(27)31-23(19)18-9-13(2)6-8-20(18)30-25/h5-12,25H,4H2,1-3H3
InChIKeyWCGCWIVDOKSMEE-UHFFFAOYSA-N
XLogP5.12
TPSA78.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.43
LogP ≤ 55.12
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

3-(7-methyl-2-oxochromen-4-yl)-5-prop-2-enoxy-5H-pyrano[3,2-c]chromen-2-one
CID 25108248
5-methoxy-7-methyl-3-(7-methyl-2-oxochromen-4-yl)-10aH-pyrano[2,3-b]chromen-2-one
CID 25108480
4-ethoxy-7-methylchromen-2-one
CID 688944
5-[(5-ethoxy-2-oxochromen-4-yl)methoxy]-3-[(5-hydroxy-2-oxochromen-4-yl)methyl]-9-[(7-hydroxy-2-oxochromen-4-yl)methyl]-5H-pyrano[3,2-c]chromen-2-one
CID 139223194
6-methyl-3-(6-methyl-2-oxochromen-4-yl)chromen-2-one
CID 139087005
4,8-dimethyl-[1]benzofuro[3,2-g]chromen-2-one
CID 125486556
7-methyl-2-oxochromene-4-carboxylic acid
CID 12820478
N-ethyl-2-(7-methyl-2-oxochromen-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 95188615
7-methyl-4-(methylaminomethyl)chromen-2-one
CID 27153679
5-ethoxy-3-(6-methyl-2-oxochromen-4-yl)-10aH-pyrano[2,3-b]chromen-2-one
CID 25108312
ethyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetate
CID 11609010
7-methyl-4-propan-2-ylchromen-2-one
CID 89182688

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-9-methyl-3-(7-methyl-2-oxochromen-4-yl)-5H-pyrano[3,2-c]chromen-2-one?
The IUPAC name of 5-ethoxy-9-methyl-3-(7-methyl-2-oxochromen-4-yl)-5H-pyrano[3,2-c]chromen-2-one (CID 25108252) is 5-ethoxy-9-methyl-3-(7-methyl-2-oxochromen-4-yl)-5H-pyrano[3,2-c]chromen-2-one.
What is the SMILES notation for 5-ethoxy-9-methyl-3-(7-methyl-2-oxochromen-4-yl)-5H-pyrano[3,2-c]chromen-2-one?
The canonical SMILES for 5-ethoxy-9-methyl-3-(7-methyl-2-oxochromen-4-yl)-5H-pyrano[3,2-c]chromen-2-one is CCOC1Oc2ccc(C)cc2-c2oc(=O)c(-c3cc(=O)oc4cc(C)ccc34)cc21.
What is the InChIKey of 5-ethoxy-9-methyl-3-(7-methyl-2-oxochromen-4-yl)-5H-pyrano[3,2-c]chromen-2-one?
The InChIKey is WCGCWIVDOKSMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O6/c1-4-28-25-19-11-17(16-12-22(26)29-21-10-14(3)5-7-15(16)21)24(27)31-23(19)18-9-13(2)6-8-20(18)30-25/h5-12,25H,4H2,1-3H3.
What are the key properties of 5-ethoxy-9-methyl-3-(7-methyl-2-oxochromen-4-yl)-5H-pyrano[3,2-c]chromen-2-one?
5-ethoxy-9-methyl-3-(7-methyl-2-oxochromen-4-yl)-5H-pyrano[3,2-c]chromen-2-one has a molecular weight of 416.43 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-9-methyl-3-(7-methyl-2-oxochromen-4-yl)-5H-pyrano[3,2-c]chromen-2-one is sourced from PubChem (CID 25108252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).