5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-one

C22H22O4 — CID 6481172

IUPAC5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-one
SMILESCOc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1CC=C(C)C
InChIInChI=1S/C22H22O4/c1-14(2)10-11-16-19(24-3)13-20(25-4)21-17(23)12-18(26-22(16)21)15-8-6-5-7-9-15/h5-10,12-13H,11H2,1-4H3
InChIKeyJPAMSULFKSPBNM-UHFFFAOYSA-N
MW350.41 g/mol
LogP4.99
Rot. Bonds5

About 5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-one

5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-one (PubChem CID 6481172) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is 5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-one.

Molecular Properties

Compound Name5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-one
PubChem CID6481172
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-one
SMILESCOc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1CC=C(C)C
InChIInChI=1S/C22H22O4/c1-14(2)10-11-16-19(24-3)13-20(25-4)21-17(23)12-18(26-22(16)21)15-8-6-5-7-9-15/h5-10,12-13H,11H2,1-4H3
InChIKeyJPAMSULFKSPBNM-UHFFFAOYSA-N
XLogP4.99
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dimethoxyphenyl)-5,7-dimethoxy-8-(3-methylbut-2-enyl)chromen-4-one
CID 89405659
5,7-dihydroxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-one
CID 5281903
2-(furan-2-yl)-7-hydroxy-5-methoxy-8-(3-methylbut-2-enyl)chromen-4-one
CID 166172029
5,7-dihydroxy-8-(3-methylbut-2-enyl)-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 44562556
2-(5-methoxy-4-oxo-2-phenylchromen-8-yl)acetic acid
CID 50991857
5,7-dihydroxy-8-(3-methylbut-2-enyl)-2-(4-methylphenyl)chromen-4-one
CID 139750917
5,7-dimethoxy-2-phenyl-8-thiophen-3-ylchromen-4-one
CID 57410655
5,7-dimethoxy-8-(2-methylpropylamino)-2-phenylchromen-4-one
CID 101028407
2-(4-bromophenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one
CID 139750916
6,7-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2-phenylchromen-4-one
CID 53305787
2-(4-chlorophenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one
CID 59152467
5,7-dihydroxy-6,8-bis(methoxymethyl)-2-phenylchromen-4-one
CID 25141901

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-one?
The IUPAC name of 5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-one (CID 6481172) is 5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-one.
What is the SMILES notation for 5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-one?
The canonical SMILES for 5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-one is COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1CC=C(C)C.
What is the InChIKey of 5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-one?
The InChIKey is JPAMSULFKSPBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4/c1-14(2)10-11-16-19(24-3)13-20(25-4)21-17(23)12-18(26-22(16)21)15-8-6-5-7-9-15/h5-10,12-13H,11H2,1-4H3.
What are the key properties of 5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-one?
5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-one has a molecular weight of 350.41 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-one is sourced from PubChem (CID 6481172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).