7-[(7-methoxy-2-oxochromen-4-yl)methoxy]-8-(3-methylbutyl)chromen-2-one

C25H24O6 — CID 56944309

IUPAC7-[(7-methoxy-2-oxochromen-4-yl)methoxy]-8-(3-methylbutyl)chromen-2-one
SMILESCOc1ccc2c(COc3ccc4ccc(=O)oc4c3CCC(C)C)cc(=O)oc2c1
InChIInChI=1S/C25H24O6/c1-15(2)4-8-20-21(10-5-16-6-11-23(26)31-25(16)20)29-14-17-12-24(27)30-22-13-18(28-3)7-9-19(17)22/h5-7,9-13,15H,4,8,14H2,1-3H3
InChIKeyGVCGQQYPPWHOSY-UHFFFAOYSA-N
MW420.46 g/mol
LogP5.08
Rot. Bonds7

About 7-[(7-methoxy-2-oxochromen-4-yl)methoxy]-8-(3-methylbutyl)chromen-2-one

7-[(7-methoxy-2-oxochromen-4-yl)methoxy]-8-(3-methylbutyl)chromen-2-one (PubChem CID 56944309) has the molecular formula C25H24O6 and a molecular weight of 420.46 g/mol. Its IUPAC name is 7-[(7-methoxy-2-oxochromen-4-yl)methoxy]-8-(3-methylbutyl)chromen-2-one.

Molecular Properties

Compound Name7-[(7-methoxy-2-oxochromen-4-yl)methoxy]-8-(3-methylbutyl)chromen-2-one
PubChem CID56944309
Molecular FormulaC25H24O6
Molecular Weight420.46 g/mol
Exact Mass420.16
IUPAC Name7-[(7-methoxy-2-oxochromen-4-yl)methoxy]-8-(3-methylbutyl)chromen-2-one
SMILESCOc1ccc2c(COc3ccc4ccc(=O)oc4c3CCC(C)C)cc(=O)oc2c1
InChIInChI=1S/C25H24O6/c1-15(2)4-8-20-21(10-5-16-6-11-23(26)31-25(16)20)29-14-17-12-24(27)30-22-13-18(28-3)7-9-19(17)22/h5-7,9-13,15H,4,8,14H2,1-3H3
InChIKeyGVCGQQYPPWHOSY-UHFFFAOYSA-N
XLogP5.08
TPSA78.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.46
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(7-methoxy-2-oxochromen-4-yl)methoxy]-8-(3-methylbutyl)chromen-2-one?
The IUPAC name of 7-[(7-methoxy-2-oxochromen-4-yl)methoxy]-8-(3-methylbutyl)chromen-2-one (CID 56944309) is 7-[(7-methoxy-2-oxochromen-4-yl)methoxy]-8-(3-methylbutyl)chromen-2-one.
What is the SMILES notation for 7-[(7-methoxy-2-oxochromen-4-yl)methoxy]-8-(3-methylbutyl)chromen-2-one?
The canonical SMILES for 7-[(7-methoxy-2-oxochromen-4-yl)methoxy]-8-(3-methylbutyl)chromen-2-one is COc1ccc2c(COc3ccc4ccc(=O)oc4c3CCC(C)C)cc(=O)oc2c1.
What is the InChIKey of 7-[(7-methoxy-2-oxochromen-4-yl)methoxy]-8-(3-methylbutyl)chromen-2-one?
The InChIKey is GVCGQQYPPWHOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O6/c1-15(2)4-8-20-21(10-5-16-6-11-23(26)31-25(16)20)29-14-17-12-24(27)30-22-13-18(28-3)7-9-19(17)22/h5-7,9-13,15H,4,8,14H2,1-3H3.
What are the key properties of 7-[(7-methoxy-2-oxochromen-4-yl)methoxy]-8-(3-methylbutyl)chromen-2-one?
7-[(7-methoxy-2-oxochromen-4-yl)methoxy]-8-(3-methylbutyl)chromen-2-one has a molecular weight of 420.46 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(7-methoxy-2-oxochromen-4-yl)methoxy]-8-(3-methylbutyl)chromen-2-one is sourced from PubChem (CID 56944309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).