3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid

C16H13Br2ClO3 — CID 23648095

IUPAC3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1cc(Br)c(OCc2cccc(Cl)c2)c(Br)c1
InChIInChI=1S/C16H13Br2ClO3/c17-13-7-10(4-5-15(20)21)8-14(18)16(13)22-9-11-2-1-3-12(19)6-11/h1-3,6-8H,4-5,9H2,(H,20,21)
InChIKeyLWSPPCNYLDHZNN-UHFFFAOYSA-N
MW448.54 g/mol
LogP5.46
Rot. Bonds6

About 3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid

3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid (PubChem CID 23648095) has the molecular formula C16H13Br2ClO3 and a molecular weight of 448.54 g/mol. Its IUPAC name is 3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid
PubChem CID23648095
Molecular FormulaC16H13Br2ClO3
Molecular Weight448.54 g/mol
Exact Mass445.89
IUPAC Name3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1cc(Br)c(OCc2cccc(Cl)c2)c(Br)c1
InChIInChI=1S/C16H13Br2ClO3/c17-13-7-10(4-5-15(20)21)8-14(18)16(13)22-9-11-2-1-3-12(19)6-11/h1-3,6-8H,4-5,9H2,(H,20,21)
InChIKeyLWSPPCNYLDHZNN-UHFFFAOYSA-N
XLogP5.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,5-dibromo-4-phenylmethoxyphenyl)propanoic acid
CID 23648092
3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]propanoic acid
CID 10113366
3-[3,5-dibromo-4-[(3-propoxyphenyl)methoxy]phenyl]propanoic acid
CID 10299000
3-[3,5-dibromo-4-[(3,5-difluorophenyl)methoxy]phenyl]propanoic acid
CID 10225830
3-[3,5-dibromo-4-[[3-[[(E)-but-2-enoyl]amino]phenyl]methoxy]phenyl]propanoic acid
CID 69014678
3,5-dibromo-4-[(3-chlorophenyl)methoxy]benzaldehyde
CID 4770151
3-[3,5-dibromo-4-[(2-phenylphenyl)methoxy]phenyl]propanoic acid
CID 69230595
4-[(3-chlorophenyl)methoxy]-3,5-difluorobenzoic acid
CID 65124850
3-[3,5-dibromo-4-[[3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]phenyl]methoxy]phenyl]propanoic acid
CID 69233642
2-amino-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid;N,N-diethylethanamine
CID 10166641
3-[3-bromo-5-chloro-4-[(3-fluorophenyl)methoxy]phenyl]propanamide
CID 91686226
3-[3,5-dibromo-4-[[3-(propan-2-ylsulfonylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(propylsulfonylamino)phenyl]methoxy]phenyl]propanoic acid
CID 159079443

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid (CID 23648095) is 3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid is O=C(O)CCc1cc(Br)c(OCc2cccc(Cl)c2)c(Br)c1.
What is the InChIKey of 3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid?
The InChIKey is LWSPPCNYLDHZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2ClO3/c17-13-7-10(4-5-15(20)21)8-14(18)16(13)22-9-11-2-1-3-12(19)6-11/h1-3,6-8H,4-5,9H2,(H,20,21).
What are the key properties of 3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid?
3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid has a molecular weight of 448.54 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 23648095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).