3-butoxy-7-(4-methylpentyl)-2-(3,4,5-trimethoxyphenyl)chromen-4-one

C28H36O6 — CID 89140119

IUPAC3-butoxy-7-(4-methylpentyl)-2-(3,4,5-trimethoxyphenyl)chromen-4-one
SMILESCCCCOc1c(-c2cc(OC)c(OC)c(OC)c2)oc2cc(CCCC(C)C)ccc2c1=O
InChIInChI=1S/C28H36O6/c1-7-8-14-33-28-25(29)21-13-12-19(11-9-10-18(2)3)15-22(21)34-26(28)20-16-23(30-4)27(32-6)24(17-20)31-5/h12-13,15-18H,7-11,14H2,1-6H3
InChIKeyMFMHEXIZJVLWHG-UHFFFAOYSA-N
MW468.59 g/mol
LogP6.64
Rot. Bonds12

About 3-butoxy-7-(4-methylpentyl)-2-(3,4,5-trimethoxyphenyl)chromen-4-one

3-butoxy-7-(4-methylpentyl)-2-(3,4,5-trimethoxyphenyl)chromen-4-one (PubChem CID 89140119) has the molecular formula C28H36O6 and a molecular weight of 468.59 g/mol. Its IUPAC name is 3-butoxy-7-(4-methylpentyl)-2-(3,4,5-trimethoxyphenyl)chromen-4-one.

Molecular Properties

Compound Name3-butoxy-7-(4-methylpentyl)-2-(3,4,5-trimethoxyphenyl)chromen-4-one
PubChem CID89140119
Molecular FormulaC28H36O6
Molecular Weight468.59 g/mol
Exact Mass468.25
IUPAC Name3-butoxy-7-(4-methylpentyl)-2-(3,4,5-trimethoxyphenyl)chromen-4-one
SMILESCCCCOc1c(-c2cc(OC)c(OC)c(OC)c2)oc2cc(CCCC(C)C)ccc2c1=O
InChIInChI=1S/C28H36O6/c1-7-8-14-33-28-25(29)21-13-12-19(11-9-10-18(2)3)15-22(21)34-26(28)20-16-23(30-4)27(32-6)24(17-20)31-5/h12-13,15-18H,7-11,14H2,1-6H3
InChIKeyMFMHEXIZJVLWHG-UHFFFAOYSA-N
XLogP6.64
TPSA67.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-hexyl-3-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one
CID 123768605
2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-3-phenylmethoxy-7-(4,8,12-trimethyltrideca-3,7,11-trienyl)chromen-4-one
CID 76724952
3-(4-bromobutoxy)-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
CID 171061266
3,7-dihydroxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 6250403
3-[1-(6-chloro-3-pyridinyl)pentan-2-yloxy]-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 174051115
3-methoxy-2-phenyl-7-[3-(propan-2-ylamino)propoxy]chromen-4-one
CID 10384334
7-fluoro-3-hydroxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 66573997
1-methoxy-4-(4-methylpentyl)-2-propan-2-ylbenzene
CID 163377100
N-(4-butylphenyl)-2-[2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxybutanamide
CID 46303446
5-butyl-2-(3,4,5-trimethoxyphenyl)pyrimidine
CID 73333273
6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-3-(2-phenylethoxy)chromen-4-one
CID 21001406
2-(3,4-dimethoxyphenyl)-3-[2-(3,5-dimethylphenoxy)ethoxy]-6,7-dimethylchromen-4-one
CID 20999846

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-7-(4-methylpentyl)-2-(3,4,5-trimethoxyphenyl)chromen-4-one?
The IUPAC name of 3-butoxy-7-(4-methylpentyl)-2-(3,4,5-trimethoxyphenyl)chromen-4-one (CID 89140119) is 3-butoxy-7-(4-methylpentyl)-2-(3,4,5-trimethoxyphenyl)chromen-4-one.
What is the SMILES notation for 3-butoxy-7-(4-methylpentyl)-2-(3,4,5-trimethoxyphenyl)chromen-4-one?
The canonical SMILES for 3-butoxy-7-(4-methylpentyl)-2-(3,4,5-trimethoxyphenyl)chromen-4-one is CCCCOc1c(-c2cc(OC)c(OC)c(OC)c2)oc2cc(CCCC(C)C)ccc2c1=O.
What is the InChIKey of 3-butoxy-7-(4-methylpentyl)-2-(3,4,5-trimethoxyphenyl)chromen-4-one?
The InChIKey is MFMHEXIZJVLWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O6/c1-7-8-14-33-28-25(29)21-13-12-19(11-9-10-18(2)3)15-22(21)34-26(28)20-16-23(30-4)27(32-6)24(17-20)31-5/h12-13,15-18H,7-11,14H2,1-6H3.
What are the key properties of 3-butoxy-7-(4-methylpentyl)-2-(3,4,5-trimethoxyphenyl)chromen-4-one?
3-butoxy-7-(4-methylpentyl)-2-(3,4,5-trimethoxyphenyl)chromen-4-one has a molecular weight of 468.59 g/mol, XLogP of 6.64, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-7-(4-methylpentyl)-2-(3,4,5-trimethoxyphenyl)chromen-4-one is sourced from PubChem (CID 89140119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).