2-[(3-bromophenyl)methyl]-3-(2,6-dichlorophenyl)propanoic acid

C16H13BrCl2O2 — CID 60794074

IUPAC2-[(3-bromophenyl)methyl]-3-(2,6-dichlorophenyl)propanoic acid
SMILESO=C(O)C(Cc1cccc(Br)c1)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C16H13BrCl2O2/c17-12-4-1-3-10(8-12)7-11(16(20)21)9-13-14(18)5-2-6-15(13)19/h1-6,8,11H,7,9H2,(H,20,21)
InChIKeyUDVICEWCJNSYBW-UHFFFAOYSA-N
MW388.09 g/mol
LogP5.24
Rot. Bonds5

About 2-[(3-bromophenyl)methyl]-3-(2,6-dichlorophenyl)propanoic acid

2-[(3-bromophenyl)methyl]-3-(2,6-dichlorophenyl)propanoic acid (PubChem CID 60794074) has the molecular formula C16H13BrCl2O2 and a molecular weight of 388.09 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-3-(2,6-dichlorophenyl)propanoic acid.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-3-(2,6-dichlorophenyl)propanoic acid
PubChem CID60794074
Molecular FormulaC16H13BrCl2O2
Molecular Weight388.09 g/mol
Exact Mass385.95
IUPAC Name2-[(3-bromophenyl)methyl]-3-(2,6-dichlorophenyl)propanoic acid
SMILESO=C(O)C(Cc1cccc(Br)c1)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C16H13BrCl2O2/c17-12-4-1-3-10(8-12)7-11(16(20)21)9-13-14(18)5-2-6-15(13)19/h1-6,8,11H,7,9H2,(H,20,21)
InChIKeyUDVICEWCJNSYBW-UHFFFAOYSA-N
XLogP5.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.09
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(3-bromophenyl)methyl]-4,4-difluorobutanoic acid
CID 79419133
(2S)-2-(aminomethyl)-3-(3-bromophenyl)propanoic acid
CID 11962264
2-[(3-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid
CID 60793228
6-amino-2-[(3-bromophenyl)methyl]hexanoic acid
CID 104681509
2-[(3-bromophenyl)methyl]-5,5,5-trifluoro-4-hydroxypentanoic acid
CID 79418071
2-[(3-bromophenyl)methyl]-6,6,6-trifluorohexanoic acid
CID 115514742
2-[(3-bromophenyl)methyl]-5-phenylpent-4-enoic acid
CID 79422063
2-[(2,6-dichlorophenyl)methyl]propanedioic acid
CID 170895382
2-[(2-chloro-6-fluorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 61495740
2-(3-bromophenyl)-1-(2-chlorophenyl)ethanol
CID 61029924
2-[(3-bromophenyl)methyl]pentanoyl chloride
CID 150172455
(2R)-3-(3-bromophenyl)-2-cyanopropanoic acid
CID 27281633

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-3-(2,6-dichlorophenyl)propanoic acid?
The IUPAC name of 2-[(3-bromophenyl)methyl]-3-(2,6-dichlorophenyl)propanoic acid (CID 60794074) is 2-[(3-bromophenyl)methyl]-3-(2,6-dichlorophenyl)propanoic acid.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-3-(2,6-dichlorophenyl)propanoic acid?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-3-(2,6-dichlorophenyl)propanoic acid is O=C(O)C(Cc1cccc(Br)c1)Cc1c(Cl)cccc1Cl.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-3-(2,6-dichlorophenyl)propanoic acid?
The InChIKey is UDVICEWCJNSYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrCl2O2/c17-12-4-1-3-10(8-12)7-11(16(20)21)9-13-14(18)5-2-6-15(13)19/h1-6,8,11H,7,9H2,(H,20,21).
What are the key properties of 2-[(3-bromophenyl)methyl]-3-(2,6-dichlorophenyl)propanoic acid?
2-[(3-bromophenyl)methyl]-3-(2,6-dichlorophenyl)propanoic acid has a molecular weight of 388.09 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-3-(2,6-dichlorophenyl)propanoic acid is sourced from PubChem (CID 60794074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).