2-(3-bromophenyl)-4-(3-methoxy-2-methylphenyl)butanoic acid

C18H19BrO3 — CID 69075304

IUPAC2-(3-bromophenyl)-4-(3-methoxy-2-methylphenyl)butanoic acid
SMILESCOc1cccc(CCC(C(=O)O)c2cccc(Br)c2)c1C
InChIInChI=1S/C18H19BrO3/c1-12-13(5-4-8-17(12)22-2)9-10-16(18(20)21)14-6-3-7-15(19)11-14/h3-8,11,16H,9-10H2,1-2H3,(H,20,21)
InChIKeyOEBFCQZSWPZONK-UHFFFAOYSA-N
MW363.25 g/mol
LogP4.57
Rot. Bonds6

About 2-(3-bromophenyl)-4-(3-methoxy-2-methylphenyl)butanoic acid

2-(3-bromophenyl)-4-(3-methoxy-2-methylphenyl)butanoic acid (PubChem CID 69075304) has the molecular formula C18H19BrO3 and a molecular weight of 363.25 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4-(3-methoxy-2-methylphenyl)butanoic acid.

Molecular Properties

Compound Name2-(3-bromophenyl)-4-(3-methoxy-2-methylphenyl)butanoic acid
PubChem CID69075304
Molecular FormulaC18H19BrO3
Molecular Weight363.25 g/mol
Exact Mass362.05
IUPAC Name2-(3-bromophenyl)-4-(3-methoxy-2-methylphenyl)butanoic acid
SMILESCOc1cccc(CCC(C(=O)O)c2cccc(Br)c2)c1C
InChIInChI=1S/C18H19BrO3/c1-12-13(5-4-8-17(12)22-2)9-10-16(18(20)21)14-6-3-7-15(19)11-14/h3-8,11,16H,9-10H2,1-2H3,(H,20,21)
InChIKeyOEBFCQZSWPZONK-UHFFFAOYSA-N
XLogP4.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 79440872
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CID 125466047
4-(3-methoxy-2-methylphenyl)butanoic acid
CID 18626500
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CID 83951203
2-(3-fluorophenyl)-4-(2-methoxyphenoxy)butanoic acid
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CID 55575144
2-(3-methylphenyl)-4-phenylbutanoic acid
CID 79436887
1-bromo-3-[1-bromo-2-(2-methoxyphenyl)ethyl]benzene
CID 55225417
(2R)-4-(3-methoxyphenyl)-2-phenylbutanoic acid
CID 95561857
2-(3-bromophenyl)-3-(2,6-difluorophenyl)propanoic acid
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CID 79441100

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4-(3-methoxy-2-methylphenyl)butanoic acid?
The IUPAC name of 2-(3-bromophenyl)-4-(3-methoxy-2-methylphenyl)butanoic acid (CID 69075304) is 2-(3-bromophenyl)-4-(3-methoxy-2-methylphenyl)butanoic acid.
What is the SMILES notation for 2-(3-bromophenyl)-4-(3-methoxy-2-methylphenyl)butanoic acid?
The canonical SMILES for 2-(3-bromophenyl)-4-(3-methoxy-2-methylphenyl)butanoic acid is COc1cccc(CCC(C(=O)O)c2cccc(Br)c2)c1C.
What is the InChIKey of 2-(3-bromophenyl)-4-(3-methoxy-2-methylphenyl)butanoic acid?
The InChIKey is OEBFCQZSWPZONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO3/c1-12-13(5-4-8-17(12)22-2)9-10-16(18(20)21)14-6-3-7-15(19)11-14/h3-8,11,16H,9-10H2,1-2H3,(H,20,21).
What are the key properties of 2-(3-bromophenyl)-4-(3-methoxy-2-methylphenyl)butanoic acid?
2-(3-bromophenyl)-4-(3-methoxy-2-methylphenyl)butanoic acid has a molecular weight of 363.25 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-4-(3-methoxy-2-methylphenyl)butanoic acid is sourced from PubChem (CID 69075304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).