3-[3,5-dibromo-4-[(2-methylphenyl)methoxy]phenyl]propanoic acid

C17H16Br2O3 — CID 23648093

IUPAC3-[3,5-dibromo-4-[(2-methylphenyl)methoxy]phenyl]propanoic acid
SMILESCc1ccccc1COc1c(Br)cc(CCC(=O)O)cc1Br
InChIInChI=1S/C17H16Br2O3/c1-11-4-2-3-5-13(11)10-22-17-14(18)8-12(9-15(17)19)6-7-16(20)21/h2-5,8-9H,6-7,10H2,1H3,(H,20,21)
InChIKeyAGHZMEAERHWCSB-UHFFFAOYSA-N
MW428.12 g/mol
LogP5.12
Rot. Bonds6

About 3-[3,5-dibromo-4-[(2-methylphenyl)methoxy]phenyl]propanoic acid

3-[3,5-dibromo-4-[(2-methylphenyl)methoxy]phenyl]propanoic acid (PubChem CID 23648093) has the molecular formula C17H16Br2O3 and a molecular weight of 428.12 g/mol. Its IUPAC name is 3-[3,5-dibromo-4-[(2-methylphenyl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dibromo-4-[(2-methylphenyl)methoxy]phenyl]propanoic acid
PubChem CID23648093
Molecular FormulaC17H16Br2O3
Molecular Weight428.12 g/mol
Exact Mass425.95
IUPAC Name3-[3,5-dibromo-4-[(2-methylphenyl)methoxy]phenyl]propanoic acid
SMILESCc1ccccc1COc1c(Br)cc(CCC(=O)O)cc1Br
InChIInChI=1S/C17H16Br2O3/c1-11-4-2-3-5-13(11)10-22-17-14(18)8-12(9-15(17)19)6-7-16(20)21/h2-5,8-9H,6-7,10H2,1H3,(H,20,21)
InChIKeyAGHZMEAERHWCSB-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

3,5-Dibromo-4-(4-hydroxy-3-isopropylphenoxy)phenylacetic acid
CID 9933119
3,5-Dibromo-4-(3-Isopropyl-Phenoxy)benzoic Acid
CID 10456830
2-Propenoic acid, (1-methylethylidene)bis((2,6-dibromo-4,1-phenylene)oxy-2,1-ethanediyl) ester
CID 105380
3-{3,5-Dibromo-4-[(3-methylphenyl)methoxy]phenyl}propanoic acid
CID 10113366
2-[3,5-dibromo-4-(cyclohexylmethoxy)phenyl]acetic Acid
CID 10135986
3-{3,5-Dibromo-4-[(4-methylphenyl)methoxy]phenyl}propanoic acid
CID 10137392
2-[3,5-Dibromo-4-(hexyloxy)phenyl]acetic acid
CID 11153607
3-[3,5-dibromo-4-(cyclohexylmethoxy)phenyl]propanoic Acid
CID 11247142
3-[3,5-dibromo-4-(2-ethylbutoxy)phenyl]propanoic Acid
CID 11281247
3-[3,5-Dibromo-4-(hexyloxy)phenyl]propanoic acid
CID 11350323
2-[3,5-dibromo-4-(2-ethylbutoxy)phenyl]acetic Acid
CID 11463526
3-{3,5-Dibromo-4-[(3-bromophenyl)methoxy]phenyl}propanoic acid
CID 16730429

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dibromo-4-[(2-methylphenyl)methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-dibromo-4-[(2-methylphenyl)methoxy]phenyl]propanoic acid (CID 23648093) is 3-[3,5-dibromo-4-[(2-methylphenyl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-dibromo-4-[(2-methylphenyl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-dibromo-4-[(2-methylphenyl)methoxy]phenyl]propanoic acid is Cc1ccccc1COc1c(Br)cc(CCC(=O)O)cc1Br.
What is the InChIKey of 3-[3,5-dibromo-4-[(2-methylphenyl)methoxy]phenyl]propanoic acid?
The InChIKey is AGHZMEAERHWCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2O3/c1-11-4-2-3-5-13(11)10-22-17-14(18)8-12(9-15(17)19)6-7-16(20)21/h2-5,8-9H,6-7,10H2,1H3,(H,20,21).
What are the key properties of 3-[3,5-dibromo-4-[(2-methylphenyl)methoxy]phenyl]propanoic acid?
3-[3,5-dibromo-4-[(2-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-[(2-methylphenyl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 23648093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).