1-(3-bromo-4-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one

C21H25BrO4 — CID 54597461

IUPAC1-(3-bromo-4-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
SMILESCOc1cc(CCCCC(=O)CCc2ccc(OC)c(Br)c2)ccc1O
InChIInChI=1S/C21H25BrO4/c1-25-20-12-9-16(13-18(20)22)7-10-17(23)6-4-3-5-15-8-11-19(24)21(14-15)26-2/h8-9,11-14,24H,3-7,10H2,1-2H3
InChIKeyDKXNAHXGROODSZ-UHFFFAOYSA-N
MW421.33 g/mol
LogP5.09
Rot. Bonds10

About 1-(3-bromo-4-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one

1-(3-bromo-4-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one (PubChem CID 54597461) has the molecular formula C21H25BrO4 and a molecular weight of 421.33 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
PubChem CID54597461
Molecular FormulaC21H25BrO4
Molecular Weight421.33 g/mol
Exact Mass420.09
IUPAC Name1-(3-bromo-4-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
SMILESCOc1cc(CCCCC(=O)CCc2ccc(OC)c(Br)c2)ccc1O
InChIInChI=1S/C21H25BrO4/c1-25-20-12-9-16(13-18(20)22)7-10-17(23)6-4-3-5-15-8-11-19(24)21(14-15)26-2/h8-9,11-14,24H,3-7,10H2,1-2H3
InChIKeyDKXNAHXGROODSZ-UHFFFAOYSA-N
XLogP5.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.33
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3-bromo-4-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one (CID 54597461) is 1-(3-bromo-4-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one is COc1cc(CCCCC(=O)CCc2ccc(OC)c(Br)c2)ccc1O.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?
The InChIKey is DKXNAHXGROODSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrO4/c1-25-20-12-9-16(13-18(20)22)7-10-17(23)6-4-3-5-15-8-11-19(24)21(14-15)26-2/h8-9,11-14,24H,3-7,10H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?
1-(3-bromo-4-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one has a molecular weight of 421.33 g/mol, XLogP of 5.09, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one is sourced from PubChem (CID 54597461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).