1-(4-bromophenyl)-7-(5-hydroxy-2-methoxyphenyl)heptane-3,5-dione

C20H21BrO4 — CID 71659861

IUPAC1-(4-bromophenyl)-7-(5-hydroxy-2-methoxyphenyl)heptane-3,5-dione
SMILESCOc1ccc(O)cc1CCC(=O)CC(=O)CCc1ccc(Br)cc1
InChIInChI=1S/C20H21BrO4/c1-25-20-11-10-17(22)12-15(20)5-9-19(24)13-18(23)8-4-14-2-6-16(21)7-3-14/h2-3,6-7,10-12,22H,4-5,8-9,13H2,1H3
InChIKeyCZCNDOXGQGVSEE-UHFFFAOYSA-N
MW405.29 g/mol
LogP4.26
Rot. Bonds9

About 1-(4-bromophenyl)-7-(5-hydroxy-2-methoxyphenyl)heptane-3,5-dione

1-(4-bromophenyl)-7-(5-hydroxy-2-methoxyphenyl)heptane-3,5-dione (PubChem CID 71659861) has the molecular formula C20H21BrO4 and a molecular weight of 405.29 g/mol. Its IUPAC name is 1-(4-bromophenyl)-7-(5-hydroxy-2-methoxyphenyl)heptane-3,5-dione.

Molecular Properties

Compound Name1-(4-bromophenyl)-7-(5-hydroxy-2-methoxyphenyl)heptane-3,5-dione
PubChem CID71659861
Molecular FormulaC20H21BrO4
Molecular Weight405.29 g/mol
Exact Mass404.06
IUPAC Name1-(4-bromophenyl)-7-(5-hydroxy-2-methoxyphenyl)heptane-3,5-dione
SMILESCOc1ccc(O)cc1CCC(=O)CC(=O)CCc1ccc(Br)cc1
InChIInChI=1S/C20H21BrO4/c1-25-20-11-10-17(22)12-15(20)5-9-19(24)13-18(23)8-4-14-2-6-16(21)7-3-14/h2-3,6-7,10-12,22H,4-5,8-9,13H2,1H3
InChIKeyCZCNDOXGQGVSEE-UHFFFAOYSA-N
XLogP4.26
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-(4-bromophenyl)-7-(5-hydroxy-2-methoxyphenyl)heptane-3,5-dione 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

1,7-bis(3-hydroxy-4-methoxyphenyl)heptane-3,5-dione
CID 22501459
4-(4-aminophenyl)-1-(5-bromo-2-methoxyphenyl)butan-2-one
CID 116605589
1-(4-bromophenyl)-7-(3-methoxy-5-phenylmethoxy-4-propan-2-yloxyphenyl)heptane-3,5-dione
CID 71659032
1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one
CID 60864985
3-(5-bromo-2-methoxyphenyl)-1-(2-hydroxy-6-methoxyphenyl)propan-1-one
CID 73442609
7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)heptan-3-one
CID 45276919
1-(4-bromo-2-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one
CID 114974372
1-[2-(4-bromophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891454
5-bromo-N-[3-(4-hydroxyphenyl)propyl]-2-methoxybenzamide
CID 110611985
6-(4-hydroxy-3-methoxyphenyl)-1-phenylhexane-2,4-dione
CID 24788998
4-methoxy-3-[3-(methylamino)propyl]phenol
CID 84733265
methyl 5-(2-methoxy-5-propan-2-ylphenyl)-3-oxopentanoate
CID 54410073

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-7-(5-hydroxy-2-methoxyphenyl)heptane-3,5-dione?
The IUPAC name of 1-(4-bromophenyl)-7-(5-hydroxy-2-methoxyphenyl)heptane-3,5-dione (CID 71659861) is 1-(4-bromophenyl)-7-(5-hydroxy-2-methoxyphenyl)heptane-3,5-dione.
What is the SMILES notation for 1-(4-bromophenyl)-7-(5-hydroxy-2-methoxyphenyl)heptane-3,5-dione?
The canonical SMILES for 1-(4-bromophenyl)-7-(5-hydroxy-2-methoxyphenyl)heptane-3,5-dione is COc1ccc(O)cc1CCC(=O)CC(=O)CCc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-7-(5-hydroxy-2-methoxyphenyl)heptane-3,5-dione?
The InChIKey is CZCNDOXGQGVSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrO4/c1-25-20-11-10-17(22)12-15(20)5-9-19(24)13-18(23)8-4-14-2-6-16(21)7-3-14/h2-3,6-7,10-12,22H,4-5,8-9,13H2,1H3.
What are the key properties of 1-(4-bromophenyl)-7-(5-hydroxy-2-methoxyphenyl)heptane-3,5-dione?
1-(4-bromophenyl)-7-(5-hydroxy-2-methoxyphenyl)heptane-3,5-dione has a molecular weight of 405.29 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-7-(5-hydroxy-2-methoxyphenyl)heptane-3,5-dione is sourced from PubChem (CID 71659861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).