2-(4-bromophenyl)-5,7-dihydroxy-3-methoxy-8-(3-methylbut-2-enyl)chromen-4-one

C21H19BrO5 — CID 71660987

IUPAC2-(4-bromophenyl)-5,7-dihydroxy-3-methoxy-8-(3-methylbut-2-enyl)chromen-4-one
SMILESCOc1c(-c2ccc(Br)cc2)oc2c(CC=C(C)C)c(O)cc(O)c2c1=O
InChIInChI=1S/C21H19BrO5/c1-11(2)4-9-14-15(23)10-16(24)17-18(25)21(26-3)19(27-20(14)17)12-5-7-13(22)8-6-12/h4-8,10,23-24H,9H2,1-3H3
InChIKeyCCWSKQYZWJTXBK-UHFFFAOYSA-N
MW431.28 g/mol
LogP5.15
Rot. Bonds4

About 2-(4-bromophenyl)-5,7-dihydroxy-3-methoxy-8-(3-methylbut-2-enyl)chromen-4-one

2-(4-bromophenyl)-5,7-dihydroxy-3-methoxy-8-(3-methylbut-2-enyl)chromen-4-one (PubChem CID 71660987) has the molecular formula C21H19BrO5 and a molecular weight of 431.28 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5,7-dihydroxy-3-methoxy-8-(3-methylbut-2-enyl)chromen-4-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-5,7-dihydroxy-3-methoxy-8-(3-methylbut-2-enyl)chromen-4-one
PubChem CID71660987
Molecular FormulaC21H19BrO5
Molecular Weight431.28 g/mol
Exact Mass430.04
IUPAC Name2-(4-bromophenyl)-5,7-dihydroxy-3-methoxy-8-(3-methylbut-2-enyl)chromen-4-one
SMILESCOc1c(-c2ccc(Br)cc2)oc2c(CC=C(C)C)c(O)cc(O)c2c1=O
InChIInChI=1S/C21H19BrO5/c1-11(2)4-9-14-15(23)10-16(24)17-18(25)21(26-3)19(27-20(14)17)12-5-7-13(22)8-6-12/h4-8,10,23-24H,9H2,1-3H3
InChIKeyCCWSKQYZWJTXBK-UHFFFAOYSA-N
XLogP5.15
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.28
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-bromophenyl)-5,7-dihydroxy-3-methoxy-8-(3-methylbut-2-enyl)chromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-hydroxy-3,5-dimethoxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
CID 24880410
2-(4-bromophenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one
CID 139750916
5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 72714409
5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 162982441
5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 156773012
4-[5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromen-2-yl]benzamide
CID 57406233
2-(4-fluoro-3-methoxyphenyl)-5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 57405210
5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-2-pyridin-3-ylchromen-4-one
CID 57405049
(E)-4-[3-[(E)-3-carboxyprop-2-enoxy]-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-7-yl]oxybut-2-enoic acid
CID 122181133
4-[5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromen-2-yl]-2-ethylbenzoic acid
CID 57406955
5,7-dihydroxy-8-(3-methylbut-2-enyl)-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 44562556
3,5-dihydroxy-2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)-8-(3-methylbut-2-enyl)chromen-4-one
CID 53492213

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5,7-dihydroxy-3-methoxy-8-(3-methylbut-2-enyl)chromen-4-one?
The IUPAC name of 2-(4-bromophenyl)-5,7-dihydroxy-3-methoxy-8-(3-methylbut-2-enyl)chromen-4-one (CID 71660987) is 2-(4-bromophenyl)-5,7-dihydroxy-3-methoxy-8-(3-methylbut-2-enyl)chromen-4-one.
What is the SMILES notation for 2-(4-bromophenyl)-5,7-dihydroxy-3-methoxy-8-(3-methylbut-2-enyl)chromen-4-one?
The canonical SMILES for 2-(4-bromophenyl)-5,7-dihydroxy-3-methoxy-8-(3-methylbut-2-enyl)chromen-4-one is COc1c(-c2ccc(Br)cc2)oc2c(CC=C(C)C)c(O)cc(O)c2c1=O.
What is the InChIKey of 2-(4-bromophenyl)-5,7-dihydroxy-3-methoxy-8-(3-methylbut-2-enyl)chromen-4-one?
The InChIKey is CCWSKQYZWJTXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrO5/c1-11(2)4-9-14-15(23)10-16(24)17-18(25)21(26-3)19(27-20(14)17)12-5-7-13(22)8-6-12/h4-8,10,23-24H,9H2,1-3H3.
What are the key properties of 2-(4-bromophenyl)-5,7-dihydroxy-3-methoxy-8-(3-methylbut-2-enyl)chromen-4-one?
2-(4-bromophenyl)-5,7-dihydroxy-3-methoxy-8-(3-methylbut-2-enyl)chromen-4-one has a molecular weight of 431.28 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5,7-dihydroxy-3-methoxy-8-(3-methylbut-2-enyl)chromen-4-one is sourced from PubChem (CID 71660987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).