3-(4-bromophenyl)-2-(2-chlorophenoxy)propanoic acid

C15H12BrClO3 — CID 133245431

IUPAC3-(4-bromophenyl)-2-(2-chlorophenoxy)propanoic acid
SMILESO=C(O)C(Cc1ccc(Br)cc1)Oc1ccccc1Cl
InChIInChI=1S/C15H12BrClO3/c16-11-7-5-10(6-8-11)9-14(15(18)19)20-13-4-2-1-3-12(13)17/h1-8,14H,9H2,(H,18,19)
InChIKeyKRPDIRFKMJNAIN-UHFFFAOYSA-N
MW355.62 g/mol
LogP4.18
Rot. Bonds5

About 3-(4-bromophenyl)-2-(2-chlorophenoxy)propanoic acid

3-(4-bromophenyl)-2-(2-chlorophenoxy)propanoic acid (PubChem CID 133245431) has the molecular formula C15H12BrClO3 and a molecular weight of 355.62 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-(2-chlorophenoxy)propanoic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-(2-chlorophenoxy)propanoic acid
PubChem CID133245431
Molecular FormulaC15H12BrClO3
Molecular Weight355.62 g/mol
Exact Mass353.97
IUPAC Name3-(4-bromophenyl)-2-(2-chlorophenoxy)propanoic acid
SMILESO=C(O)C(Cc1ccc(Br)cc1)Oc1ccccc1Cl
InChIInChI=1S/C15H12BrClO3/c16-11-7-5-10(6-8-11)9-14(15(18)19)20-13-4-2-1-3-12(13)17/h1-8,14H,9H2,(H,18,19)
InChIKeyKRPDIRFKMJNAIN-UHFFFAOYSA-N
XLogP4.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.62
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(2-chlorophenoxy)-3-(3,4-dichlorophenyl)propanoic acid
CID 100540005
(2S)-3-amino-2-(2-chlorophenoxy)propanoic acid
CID 16730463
3-(3-chloro-4-methoxyphenyl)-2-(2-chlorophenoxy)propanoic acid
CID 133241239
(2S)-2-(2-chlorophenoxy)-3-(2,6-dimethylphenyl)propanoic acid
CID 100527792
3-(3-chloro-4-methylphenyl)-2-(2-methylphenoxy)propanoic acid
CID 133245535
2-(2-tert-butylphenoxy)-3-(4-chlorophenyl)propanoic acid
CID 133245386
(2R)-2-(2-methylphenoxy)-3-(4-methylphenyl)propanoic acid
CID 100525412
(2R)-2-naphthalen-1-yloxy-3-phenylpropanoic acid
CID 100524327
(2S)-3-(4-ethylphenyl)-2-(2-methoxyphenoxy)propanoic acid
CID 100530459
3-(2-chlorophenyl)-2-(2-methylphenoxy)propanoic acid
CID 133245331
(2S)-3-(2-chlorophenyl)-2-(2-methylphenoxy)propanoic acid
CID 100533098
(2S)-2-(2-chlorophenoxy)-3-(2,4-dimethoxyphenyl)propanoic acid
CID 100545306

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-(2-chlorophenoxy)propanoic acid?
The IUPAC name of 3-(4-bromophenyl)-2-(2-chlorophenoxy)propanoic acid (CID 133245431) is 3-(4-bromophenyl)-2-(2-chlorophenoxy)propanoic acid.
What is the SMILES notation for 3-(4-bromophenyl)-2-(2-chlorophenoxy)propanoic acid?
The canonical SMILES for 3-(4-bromophenyl)-2-(2-chlorophenoxy)propanoic acid is O=C(O)C(Cc1ccc(Br)cc1)Oc1ccccc1Cl.
What is the InChIKey of 3-(4-bromophenyl)-2-(2-chlorophenoxy)propanoic acid?
The InChIKey is KRPDIRFKMJNAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClO3/c16-11-7-5-10(6-8-11)9-14(15(18)19)20-13-4-2-1-3-12(13)17/h1-8,14H,9H2,(H,18,19).
What are the key properties of 3-(4-bromophenyl)-2-(2-chlorophenoxy)propanoic acid?
3-(4-bromophenyl)-2-(2-chlorophenoxy)propanoic acid has a molecular weight of 355.62 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-(2-chlorophenoxy)propanoic acid is sourced from PubChem (CID 133245431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).