2-[(2-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid

C17H17BrO3 — CID 60793232

IUPAC2-[(2-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid
SMILESCOc1cccc(CC(Cc2ccccc2Br)C(=O)O)c1
InChIInChI=1S/C17H17BrO3/c1-21-15-7-4-5-12(10-15)9-14(17(19)20)11-13-6-2-3-8-16(13)18/h2-8,10,14H,9,11H2,1H3,(H,19,20)
InChIKeyHWNRRLWWDMVOQZ-UHFFFAOYSA-N
MW349.22 g/mol
LogP3.94
Rot. Bonds6

About 2-[(2-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid

2-[(2-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid (PubChem CID 60793232) has the molecular formula C17H17BrO3 and a molecular weight of 349.22 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid
PubChem CID60793232
Molecular FormulaC17H17BrO3
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Name2-[(2-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid
SMILESCOc1cccc(CC(Cc2ccccc2Br)C(=O)O)c1
InChIInChI=1S/C17H17BrO3/c1-21-15-7-4-5-12(10-15)9-14(17(19)20)11-13-6-2-3-8-16(13)18/h2-8,10,14H,9,11H2,1H3,(H,19,20)
InChIKeyHWNRRLWWDMVOQZ-UHFFFAOYSA-N
XLogP3.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid
CID 60793228
2-[(5-ethylthiophen-2-yl)methyl]-3-(3-methoxyphenyl)propanoic acid
CID 60793231
4-methoxy-2-[(3-methoxyphenyl)methyl]butanoic acid
CID 60793375
2-[(3-methoxyphenyl)methyl]-4-methylpent-4-enoic acid
CID 79419135
4-hydroxy-2-[(3-methoxyphenyl)methyl]-4-methylpentanoic acid
CID 79418575
2-(furan-2-ylmethyl)-3-(3-methoxyphenyl)propanoic acid
CID 63000304
2-[(2-bromophenyl)methyl]-3-(3,5-difluorophenyl)propanoic acid
CID 105404757
2-[(3-methoxyphenyl)methyl]-3-pyrrol-1-ylpropanoic acid
CID 112513556
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
(E)-5-chloro-2-[(3-methoxyphenyl)methyl]-4-methylpent-4-enoic acid
CID 114188864
2-[(3-methoxyphenyl)methyl]-3-(3-methyl-2-pyridinyl)propanoic acid
CID 115982240
2-[(2-bromophenyl)methyl]-3-ethoxypropanoic acid
CID 103984138

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid?
The IUPAC name of 2-[(2-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid (CID 60793232) is 2-[(2-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid.
What is the SMILES notation for 2-[(2-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid?
The canonical SMILES for 2-[(2-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid is COc1cccc(CC(Cc2ccccc2Br)C(=O)O)c1.
What is the InChIKey of 2-[(2-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid?
The InChIKey is HWNRRLWWDMVOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO3/c1-21-15-7-4-5-12(10-15)9-14(17(19)20)11-13-6-2-3-8-16(13)18/h2-8,10,14H,9,11H2,1H3,(H,19,20).
What are the key properties of 2-[(2-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid?
2-[(2-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid has a molecular weight of 349.22 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid is sourced from PubChem (CID 60793232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).