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

C17H16Br2O3 — CID 10113366

IUPAC3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]propanoic acid
SMILESCc1cccc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1
InChIInChI=1S/C17H16Br2O3/c1-11-3-2-4-13(7-11)10-22-17-14(18)8-12(9-15(17)19)5-6-16(20)21/h2-4,7-9H,5-6,10H2,1H3,(H,20,21)
InChIKeyOSDJZABHEFWQAU-UHFFFAOYSA-N
MW428.12 g/mol
LogP5.12
Rot. Bonds6

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

3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]propanoic acid (PubChem CID 10113366) has the molecular formula C17H16Br2O3 and a molecular weight of 428.12 g/mol. Its IUPAC name is 3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]propanoic acid
PubChem CID10113366
Molecular FormulaC17H16Br2O3
Molecular Weight428.12 g/mol
Exact Mass425.95
IUPAC Name3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]propanoic acid
SMILESCc1cccc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1
InChIInChI=1S/C17H16Br2O3/c1-11-3-2-4-13(7-11)10-22-17-14(18)8-12(9-15(17)19)5-6-16(20)21/h2-4,7-9H,5-6,10H2,1H3,(H,20,21)
InChIKeyOSDJZABHEFWQAU-UHFFFAOYSA-N
XLogP5.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.12
LogP ≤ 55.12
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-chlorophenyl)methoxy]phenyl]propanoic acid
CID 23648095
3-[3,5-dibromo-4-[(3-propoxyphenyl)methoxy]phenyl]propanoic acid
CID 10299000
3-[3,5-dibromo-4-[[3-[[(E)-but-2-enoyl]amino]phenyl]methoxy]phenyl]propanoic acid
CID 69014678
3-[3,5-dibromo-4-[[3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]phenyl]methoxy]phenyl]propanoic acid
CID 69233642
3-[3,5-dibromo-4-[[3-(ethylsulfonylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid
CID 69082940
2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]acetic acid
CID 66528338
3-[3,5-dibromo-4-[(3,5-difluorophenyl)methoxy]phenyl]propanoic acid
CID 10225830
1-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741925
3-[3,5-dibromo-4-[(2-phenylphenyl)methoxy]phenyl]propanoic acid
CID 69230595
3-[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 76997960
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-methylphenyl)methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]propanoic acid (CID 10113366) is 3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]propanoic acid is Cc1cccc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1.
What is the InChIKey of 3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]propanoic acid?
The InChIKey is OSDJZABHEFWQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2O3/c1-11-3-2-4-13(7-11)10-22-17-14(18)8-12(9-15(17)19)5-6-16(20)21/h2-4,7-9H,5-6,10H2,1H3,(H,20,21).
What are the key properties of 3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]propanoic acid?
3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]propanoic acid has a molecular weight of 428.12 g/mol, XLogP of 5.12, 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-methylphenyl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 10113366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).