6-hexyl-3-(4-methoxyphenyl)-5,9-dimethylfuro[3,2-g]chromen-7-one

C26H28O4 — CID 3737351

IUPAC6-hexyl-3-(4-methoxyphenyl)-5,9-dimethylfuro[3,2-g]chromen-7-one
SMILESCCCCCCc1c(C)c2cc3c(-c4ccc(OC)cc4)coc3c(C)c2oc1=O
InChIInChI=1S/C26H28O4/c1-5-6-7-8-9-20-16(2)21-14-22-23(18-10-12-19(28-4)13-11-18)15-29-24(22)17(3)25(21)30-26(20)27/h10-15H,5-9H2,1-4H3
InChIKeyLHOHOPBGFGVXDA-UHFFFAOYSA-N
MW404.51 g/mol
LogP6.95
Rot. Bonds7

About 6-hexyl-3-(4-methoxyphenyl)-5,9-dimethylfuro[3,2-g]chromen-7-one

6-hexyl-3-(4-methoxyphenyl)-5,9-dimethylfuro[3,2-g]chromen-7-one (PubChem CID 3737351) has the molecular formula C26H28O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is 6-hexyl-3-(4-methoxyphenyl)-5,9-dimethylfuro[3,2-g]chromen-7-one.

Molecular Properties

Compound Name6-hexyl-3-(4-methoxyphenyl)-5,9-dimethylfuro[3,2-g]chromen-7-one
PubChem CID3737351
Molecular FormulaC26H28O4
Molecular Weight404.51 g/mol
Exact Mass404.20
IUPAC Name6-hexyl-3-(4-methoxyphenyl)-5,9-dimethylfuro[3,2-g]chromen-7-one
SMILESCCCCCCc1c(C)c2cc3c(-c4ccc(OC)cc4)coc3c(C)c2oc1=O
InChIInChI=1S/C26H28O4/c1-5-6-7-8-9-20-16(2)21-14-22-23(18-10-12-19(28-4)13-11-18)15-29-24(22)17(3)25(21)30-26(20)27/h10-15H,5-9H2,1-4H3
InChIKeyLHOHOPBGFGVXDA-UHFFFAOYSA-N
XLogP6.95
TPSA52.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methoxyphenyl)-3,9-dimethylfuro[3,2-g]chromen-7-one
CID 707772
2-[3-(4-fluorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(3-methoxypropyl)acetamide
CID 4893210
2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylpentanoic acid
CID 3264368
(2R)-2-[[2-[3-(4-bromophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]propanoic acid
CID 177429749
2-[3-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]-3-methylbutanoic acid
CID 3800092
(6-chloro-3-hexyl-4-methyl-2-oxochromen-7-yl) 4-methoxybenzoate
CID 5093975
10-(3-fluoro-4-methoxyphenyl)-7-methyl-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one
CID 3708045
6-(iodomethyl)-3,5,9-trimethylfuro[3,2-g]chromen-7-one
CID 18421443
2-[[2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-3-phenylpropanoic acid
CID 5157015
8-ethyl-2-(4-methoxyphenyl)-5,9-dimethyl-3H-pyrano[3,2-g][1,4]benzoxazin-7-one
CID 155814912
2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetic acid
CID 7013187
2-[[2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3260945

Frequently Asked Questions

What is the IUPAC name of 6-hexyl-3-(4-methoxyphenyl)-5,9-dimethylfuro[3,2-g]chromen-7-one?
The IUPAC name of 6-hexyl-3-(4-methoxyphenyl)-5,9-dimethylfuro[3,2-g]chromen-7-one (CID 3737351) is 6-hexyl-3-(4-methoxyphenyl)-5,9-dimethylfuro[3,2-g]chromen-7-one.
What is the SMILES notation for 6-hexyl-3-(4-methoxyphenyl)-5,9-dimethylfuro[3,2-g]chromen-7-one?
The canonical SMILES for 6-hexyl-3-(4-methoxyphenyl)-5,9-dimethylfuro[3,2-g]chromen-7-one is CCCCCCc1c(C)c2cc3c(-c4ccc(OC)cc4)coc3c(C)c2oc1=O.
What is the InChIKey of 6-hexyl-3-(4-methoxyphenyl)-5,9-dimethylfuro[3,2-g]chromen-7-one?
The InChIKey is LHOHOPBGFGVXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O4/c1-5-6-7-8-9-20-16(2)21-14-22-23(18-10-12-19(28-4)13-11-18)15-29-24(22)17(3)25(21)30-26(20)27/h10-15H,5-9H2,1-4H3.
What are the key properties of 6-hexyl-3-(4-methoxyphenyl)-5,9-dimethylfuro[3,2-g]chromen-7-one?
6-hexyl-3-(4-methoxyphenyl)-5,9-dimethylfuro[3,2-g]chromen-7-one has a molecular weight of 404.51 g/mol, XLogP of 6.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexyl-3-(4-methoxyphenyl)-5,9-dimethylfuro[3,2-g]chromen-7-one is sourced from PubChem (CID 3737351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).