4-(5-bromo-2-methoxyphenyl)-4-chlorobutanoic acid

C11H12BrClO3 — CID 103440278

IUPAC4-(5-bromo-2-methoxyphenyl)-4-chlorobutanoic acid
SMILESCOc1ccc(Br)cc1C(Cl)CCC(=O)O
InChIInChI=1S/C11H12BrClO3/c1-16-10-4-2-7(12)6-8(10)9(13)3-5-11(14)15/h2,4,6,9H,3,5H2,1H3,(H,14,15)
InChIKeySQPHUSSVJMRJQJ-UHFFFAOYSA-N
MW307.57 g/mol
LogP3.60
Rot. Bonds5

About 4-(5-bromo-2-methoxyphenyl)-4-chlorobutanoic acid

4-(5-bromo-2-methoxyphenyl)-4-chlorobutanoic acid (PubChem CID 103440278) has the molecular formula C11H12BrClO3 and a molecular weight of 307.57 g/mol. Its IUPAC name is 4-(5-bromo-2-methoxyphenyl)-4-chlorobutanoic acid.

Molecular Properties

Compound Name4-(5-bromo-2-methoxyphenyl)-4-chlorobutanoic acid
PubChem CID103440278
Molecular FormulaC11H12BrClO3
Molecular Weight307.57 g/mol
Exact Mass305.97
IUPAC Name4-(5-bromo-2-methoxyphenyl)-4-chlorobutanoic acid
SMILESCOc1ccc(Br)cc1C(Cl)CCC(=O)O
InChIInChI=1S/C11H12BrClO3/c1-16-10-4-2-7(12)6-8(10)9(13)3-5-11(14)15/h2,4,6,9H,3,5H2,1H3,(H,14,15)
InChIKeySQPHUSSVJMRJQJ-UHFFFAOYSA-N
XLogP3.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.57
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-amino-5-(5-bromo-2-methoxyphenyl)pentan-2-one
CID 116940685
methyl (2S)-2-(5-bromo-2-methoxyphenyl)-2-chloroacetate
CID 94376628
(2R)-2-amino-2-(5-bromo-2-methoxyphenyl)acetic acid
CID 7046821
1-(5-bromo-2-methoxyphenyl)-2-chloropropan-1-ol
CID 116863652
1,4-dibromo-2-[(5-bromo-2-methoxyphenyl)-chloromethyl]benzene
CID 114374882
1-(5-bromo-2-methoxyphenyl)-2,2-dichloroethanol
CID 164892127
4-bromo-2-[1-chloro-2-(4-chlorophenyl)ethyl]-1-methoxybenzene
CID 63427444
(2R)-2-amino-2-(5-bromo-2-methoxyphenyl)ethanol
CID 66515416
3-chloro-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 82366778
4-(2-bromo-4-methylphenyl)-4-chlorobutanoic acid
CID 103440161
2-(5-bromo-2-methoxyphenyl)-2-(ethylamino)acetic acid
CID 43753884
4-bromo-2-(1-chloro-2-cyclobutylethyl)-1-methoxybenzene
CID 103165554

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-methoxyphenyl)-4-chlorobutanoic acid?
The IUPAC name of 4-(5-bromo-2-methoxyphenyl)-4-chlorobutanoic acid (CID 103440278) is 4-(5-bromo-2-methoxyphenyl)-4-chlorobutanoic acid.
What is the SMILES notation for 4-(5-bromo-2-methoxyphenyl)-4-chlorobutanoic acid?
The canonical SMILES for 4-(5-bromo-2-methoxyphenyl)-4-chlorobutanoic acid is COc1ccc(Br)cc1C(Cl)CCC(=O)O.
What is the InChIKey of 4-(5-bromo-2-methoxyphenyl)-4-chlorobutanoic acid?
The InChIKey is SQPHUSSVJMRJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO3/c1-16-10-4-2-7(12)6-8(10)9(13)3-5-11(14)15/h2,4,6,9H,3,5H2,1H3,(H,14,15).
What are the key properties of 4-(5-bromo-2-methoxyphenyl)-4-chlorobutanoic acid?
4-(5-bromo-2-methoxyphenyl)-4-chlorobutanoic acid has a molecular weight of 307.57 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-methoxyphenyl)-4-chlorobutanoic acid is sourced from PubChem (CID 103440278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).