3-[(4-bromophenyl)methoxy]-4-(1-imidazol-1-ylbutyl)benzoic acid

C21H21BrN2O3 — CID 23365307

IUPAC3-[(4-bromophenyl)methoxy]-4-(1-imidazol-1-ylbutyl)benzoic acid
SMILESCCCC(c1ccc(C(=O)O)cc1OCc1ccc(Br)cc1)n1ccnc1
InChIInChI=1S/C21H21BrN2O3/c1-2-3-19(24-11-10-23-14-24)18-9-6-16(21(25)26)12-20(18)27-13-15-4-7-17(22)8-5-15/h4-12,14,19H,2-3,13H2,1H3,(H,25,26)
InChIKeyDXRNOAFYSLIBNH-UHFFFAOYSA-N
MW429.31 g/mol
LogP5.31
Rot. Bonds8

About 3-[(4-bromophenyl)methoxy]-4-(1-imidazol-1-ylbutyl)benzoic acid

3-[(4-bromophenyl)methoxy]-4-(1-imidazol-1-ylbutyl)benzoic acid (PubChem CID 23365307) has the molecular formula C21H21BrN2O3 and a molecular weight of 429.31 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methoxy]-4-(1-imidazol-1-ylbutyl)benzoic acid.

Molecular Properties

Compound Name3-[(4-bromophenyl)methoxy]-4-(1-imidazol-1-ylbutyl)benzoic acid
PubChem CID23365307
Molecular FormulaC21H21BrN2O3
Molecular Weight429.31 g/mol
Exact Mass428.07
IUPAC Name3-[(4-bromophenyl)methoxy]-4-(1-imidazol-1-ylbutyl)benzoic acid
SMILESCCCC(c1ccc(C(=O)O)cc1OCc1ccc(Br)cc1)n1ccnc1
InChIInChI=1S/C21H21BrN2O3/c1-2-3-19(24-11-10-23-14-24)18-9-6-16(21(25)26)12-20(18)27-13-15-4-7-17(22)8-5-15/h4-12,14,19H,2-3,13H2,1H3,(H,25,26)
InChIKeyDXRNOAFYSLIBNH-UHFFFAOYSA-N
XLogP5.31
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.31
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methoxy]-4-(1-imidazol-1-ylbutyl)benzoic acid?
The IUPAC name of 3-[(4-bromophenyl)methoxy]-4-(1-imidazol-1-ylbutyl)benzoic acid (CID 23365307) is 3-[(4-bromophenyl)methoxy]-4-(1-imidazol-1-ylbutyl)benzoic acid.
What is the SMILES notation for 3-[(4-bromophenyl)methoxy]-4-(1-imidazol-1-ylbutyl)benzoic acid?
The canonical SMILES for 3-[(4-bromophenyl)methoxy]-4-(1-imidazol-1-ylbutyl)benzoic acid is CCCC(c1ccc(C(=O)O)cc1OCc1ccc(Br)cc1)n1ccnc1.
What is the InChIKey of 3-[(4-bromophenyl)methoxy]-4-(1-imidazol-1-ylbutyl)benzoic acid?
The InChIKey is DXRNOAFYSLIBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O3/c1-2-3-19(24-11-10-23-14-24)18-9-6-16(21(25)26)12-20(18)27-13-15-4-7-17(22)8-5-15/h4-12,14,19H,2-3,13H2,1H3,(H,25,26).
What are the key properties of 3-[(4-bromophenyl)methoxy]-4-(1-imidazol-1-ylbutyl)benzoic acid?
3-[(4-bromophenyl)methoxy]-4-(1-imidazol-1-ylbutyl)benzoic acid has a molecular weight of 429.31 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methoxy]-4-(1-imidazol-1-ylbutyl)benzoic acid is sourced from PubChem (CID 23365307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).