7-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]-3,4,8-trimethylchromen-2-one

C28H34O6 — CID 11496413

IUPAC7-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]-3,4,8-trimethylchromen-2-one
SMILESCc1c(OCCCCOc2ccc3c(C)c(C)c(=O)oc3c2C)ccc(C(=O)CC(C)C)c1O
InChIInChI=1S/C28H34O6/c1-16(2)15-23(29)22-10-12-24(19(5)26(22)30)32-13-7-8-14-33-25-11-9-21-17(3)18(4)28(31)34-27(21)20(25)6/h9-12,16,30H,7-8,13-15H2,1-6H3
InChIKeyWXPIMICBXMKOGB-UHFFFAOYSA-N
MW466.57 g/mol
LogP6.20
Rot. Bonds10

About 7-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]-3,4,8-trimethylchromen-2-one

7-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]-3,4,8-trimethylchromen-2-one (PubChem CID 11496413) has the molecular formula C28H34O6 and a molecular weight of 466.57 g/mol. Its IUPAC name is 7-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]-3,4,8-trimethylchromen-2-one.

Molecular Properties

Compound Name7-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]-3,4,8-trimethylchromen-2-one
PubChem CID11496413
Molecular FormulaC28H34O6
Molecular Weight466.57 g/mol
Exact Mass466.24
IUPAC Name7-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]-3,4,8-trimethylchromen-2-one
SMILESCc1c(OCCCCOc2ccc3c(C)c(C)c(=O)oc3c2C)ccc(C(=O)CC(C)C)c1O
InChIInChI=1S/C28H34O6/c1-16(2)15-23(29)22-10-12-24(19(5)26(22)30)32-13-7-8-14-33-25-11-9-21-17(3)18(4)28(31)34-27(21)20(25)6/h9-12,16,30H,7-8,13-15H2,1-6H3
InChIKeyWXPIMICBXMKOGB-UHFFFAOYSA-N
XLogP6.20
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]-3,4,8-trimethylchromen-2-one?
The IUPAC name of 7-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]-3,4,8-trimethylchromen-2-one (CID 11496413) is 7-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]-3,4,8-trimethylchromen-2-one.
What is the SMILES notation for 7-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]-3,4,8-trimethylchromen-2-one?
The canonical SMILES for 7-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]-3,4,8-trimethylchromen-2-one is Cc1c(OCCCCOc2ccc3c(C)c(C)c(=O)oc3c2C)ccc(C(=O)CC(C)C)c1O.
What is the InChIKey of 7-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]-3,4,8-trimethylchromen-2-one?
The InChIKey is WXPIMICBXMKOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O6/c1-16(2)15-23(29)22-10-12-24(19(5)26(22)30)32-13-7-8-14-33-25-11-9-21-17(3)18(4)28(31)34-27(21)20(25)6/h9-12,16,30H,7-8,13-15H2,1-6H3.
What are the key properties of 7-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]-3,4,8-trimethylchromen-2-one?
7-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]-3,4,8-trimethylchromen-2-one has a molecular weight of 466.57 g/mol, XLogP of 6.20, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]butoxy]-3,4,8-trimethylchromen-2-one is sourced from PubChem (CID 11496413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).