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

C17H17BrO3 — CID 60793228

IUPAC2-[(3-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid
SMILESCOc1cccc(CC(Cc2cccc(Br)c2)C(=O)O)c1
InChIInChI=1S/C17H17BrO3/c1-21-16-7-3-5-13(11-16)9-14(17(19)20)8-12-4-2-6-15(18)10-12/h2-7,10-11,14H,8-9H2,1H3,(H,19,20)
InChIKeyHVHONBOLKNUFOF-UHFFFAOYSA-N
MW349.22 g/mol
LogP3.94
Rot. Bonds6

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

2-[(3-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid (PubChem CID 60793228) has the molecular formula C17H17BrO3 and a molecular weight of 349.22 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid
PubChem CID60793228
Molecular FormulaC17H17BrO3
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Name2-[(3-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid
SMILESCOc1cccc(CC(Cc2cccc(Br)c2)C(=O)O)c1
InChIInChI=1S/C17H17BrO3/c1-21-16-7-3-5-13(11-16)9-14(17(19)20)8-12-4-2-6-15(18)10-12/h2-7,10-11,14H,8-9H2,1H3,(H,19,20)
InChIKeyHVHONBOLKNUFOF-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-[(2-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid
CID 60793232
4-methoxy-2-[(3-methoxyphenyl)methyl]butanoic acid
CID 60793375
4-hydroxy-2-[(3-methoxyphenyl)methyl]-4-methylpentanoic acid
CID 79418575
2-[(3-methoxyphenyl)methyl]-4-methylpent-4-enoic acid
CID 79419135
2-(furan-2-ylmethyl)-3-(3-methoxyphenyl)propanoic acid
CID 63000304
2-[(3-methoxyphenyl)methyl]-3-pyrrol-1-ylpropanoic acid
CID 112513556
2-[(5-ethylthiophen-2-yl)methyl]-3-(3-methoxyphenyl)propanoic acid
CID 60793231
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
(2S)-2-(aminomethyl)-3-(3-bromophenyl)propanoic acid
CID 11962264
2-(3-bromophenyl)-1-(3-methoxyphenyl)ethanol
CID 60797863
(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

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid?
The IUPAC name of 2-[(3-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid (CID 60793228) is 2-[(3-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid is COc1cccc(CC(Cc2cccc(Br)c2)C(=O)O)c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid?
The InChIKey is HVHONBOLKNUFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO3/c1-21-16-7-3-5-13(11-16)9-14(17(19)20)8-12-4-2-6-15(18)10-12/h2-7,10-11,14H,8-9H2,1H3,(H,19,20).
What are the key properties of 2-[(3-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid?
2-[(3-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-[(3-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid is sourced from PubChem (CID 60793228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).