8-(4,4-dimethoxybutyl)-3-methyl-2-phenylchromen-4-one

C22H24O4 — CID 19972595

IUPAC8-(4,4-dimethoxybutyl)-3-methyl-2-phenylchromen-4-one
SMILESCOC(CCCc1cccc2c(=O)c(C)c(-c3ccccc3)oc12)OC
InChIInChI=1S/C22H24O4/c1-15-20(23)18-13-7-11-17(12-8-14-19(24-2)25-3)22(18)26-21(15)16-9-5-4-6-10-16/h4-7,9-11,13,19H,8,12,14H2,1-3H3
InChIKeyJRBYQSOISKCWIQ-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.71
Rot. Bonds7

About 8-(4,4-dimethoxybutyl)-3-methyl-2-phenylchromen-4-one

8-(4,4-dimethoxybutyl)-3-methyl-2-phenylchromen-4-one (PubChem CID 19972595) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is 8-(4,4-dimethoxybutyl)-3-methyl-2-phenylchromen-4-one.

Molecular Properties

Compound Name8-(4,4-dimethoxybutyl)-3-methyl-2-phenylchromen-4-one
PubChem CID19972595
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Name8-(4,4-dimethoxybutyl)-3-methyl-2-phenylchromen-4-one
SMILESCOC(CCCc1cccc2c(=O)c(C)c(-c3ccccc3)oc12)OC
InChIInChI=1S/C22H24O4/c1-15-20(23)18-13-7-11-17(12-8-14-19(24-2)25-3)22(18)26-21(15)16-9-5-4-6-10-16/h4-7,9-11,13,19H,8,12,14H2,1-3H3
InChIKeyJRBYQSOISKCWIQ-UHFFFAOYSA-N
XLogP4.71
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(4,4-dimethoxybutyl)-3-methyl-2-phenylchromen-4-one?
The IUPAC name of 8-(4,4-dimethoxybutyl)-3-methyl-2-phenylchromen-4-one (CID 19972595) is 8-(4,4-dimethoxybutyl)-3-methyl-2-phenylchromen-4-one.
What is the SMILES notation for 8-(4,4-dimethoxybutyl)-3-methyl-2-phenylchromen-4-one?
The canonical SMILES for 8-(4,4-dimethoxybutyl)-3-methyl-2-phenylchromen-4-one is COC(CCCc1cccc2c(=O)c(C)c(-c3ccccc3)oc12)OC.
What is the InChIKey of 8-(4,4-dimethoxybutyl)-3-methyl-2-phenylchromen-4-one?
The InChIKey is JRBYQSOISKCWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O4/c1-15-20(23)18-13-7-11-17(12-8-14-19(24-2)25-3)22(18)26-21(15)16-9-5-4-6-10-16/h4-7,9-11,13,19H,8,12,14H2,1-3H3.
What are the key properties of 8-(4,4-dimethoxybutyl)-3-methyl-2-phenylchromen-4-one?
8-(4,4-dimethoxybutyl)-3-methyl-2-phenylchromen-4-one has a molecular weight of 352.43 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4,4-dimethoxybutyl)-3-methyl-2-phenylchromen-4-one is sourced from PubChem (CID 19972595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).