4-[bromo-(3-bromophenyl)-phenylmethoxy]-3-(1-imidazol-1-ylbutyl)benzonitrile

C27H23Br2N3O — CID 141146681

IUPAC4-[bromo-(3-bromophenyl)-phenylmethoxy]-3-(1-imidazol-1-ylbutyl)benzonitrile
SMILESCCCC(c1cc(C#N)ccc1OC(Br)(c1ccccc1)c1cccc(Br)c1)n1ccnc1
InChIInChI=1S/C27H23Br2N3O/c1-2-7-25(32-15-14-31-19-32)24-16-20(18-30)12-13-26(24)33-27(29,21-8-4-3-5-9-21)22-10-6-11-23(28)17-22/h3-6,8-17,19,25H,2,7H2,1H3
InChIKeyWFRGSRZCIDTZEZ-UHFFFAOYSA-N
MW565.31 g/mol
LogP7.58
Rot. Bonds8

About 4-[bromo-(3-bromophenyl)-phenylmethoxy]-3-(1-imidazol-1-ylbutyl)benzonitrile

4-[bromo-(3-bromophenyl)-phenylmethoxy]-3-(1-imidazol-1-ylbutyl)benzonitrile (PubChem CID 141146681) has the molecular formula C27H23Br2N3O and a molecular weight of 565.31 g/mol. Its IUPAC name is 4-[bromo-(3-bromophenyl)-phenylmethoxy]-3-(1-imidazol-1-ylbutyl)benzonitrile.

Molecular Properties

Compound Name4-[bromo-(3-bromophenyl)-phenylmethoxy]-3-(1-imidazol-1-ylbutyl)benzonitrile
PubChem CID141146681
Molecular FormulaC27H23Br2N3O
Molecular Weight565.31 g/mol
Exact Mass563.02
IUPAC Name4-[bromo-(3-bromophenyl)-phenylmethoxy]-3-(1-imidazol-1-ylbutyl)benzonitrile
SMILESCCCC(c1cc(C#N)ccc1OC(Br)(c1ccccc1)c1cccc(Br)c1)n1ccnc1
InChIInChI=1S/C27H23Br2N3O/c1-2-7-25(32-15-14-31-19-32)24-16-20(18-30)12-13-26(24)33-27(29,21-8-4-3-5-9-21)22-10-6-11-23(28)17-22/h3-6,8-17,19,25H,2,7H2,1H3
InChIKeyWFRGSRZCIDTZEZ-UHFFFAOYSA-N
XLogP7.58
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.31
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(1-imidazol-1-ylbutyl)benzonitrile
CID 14514362
1-[1-[2-[(4-bromophenyl)methoxy]-5-pentylphenyl]butyl]imidazole
CID 91324500
1-[1-[4-(phenoxymethyl)phenyl]butyl]imidazole
CID 14514381
4-(3-hydroxy-1-imidazol-1-ylpropyl)benzonitrile
CID 18779690
3-(3-cyanophenyl)-3-imidazol-1-ylpropanamide
CID 67663881
1-[1-[2-[(8S)-tricosan-8-yl]phenyl]propyl]imidazole
CID 69390976
1-[1-(2-pentacosan-11-ylphenyl)propyl]imidazole
CID 69391423
1-[1-[2-[(8S)-henicosan-8-yl]phenyl]propyl]imidazole
CID 69398606
(E)-3-[3-(1-imidazol-1-ylbutyl)phenyl]prop-2-enoic acid
CID 14514372
1-[1-(4-pentylphenyl)butyl]imidazole
CID 91168705
benzonitrile;4-(imidazol-1-ylamino)benzonitrile
CID 158279093
2-[1-(3-bromophenyl)-1-hydroxyethyl]pentanoic acid
CID 83042660

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-(3-bromophenyl)-phenylmethoxy]-3-(1-imidazol-1-ylbutyl)benzonitrile?
The IUPAC name of 4-[bromo-(3-bromophenyl)-phenylmethoxy]-3-(1-imidazol-1-ylbutyl)benzonitrile (CID 141146681) is 4-[bromo-(3-bromophenyl)-phenylmethoxy]-3-(1-imidazol-1-ylbutyl)benzonitrile.
What is the SMILES notation for 4-[bromo-(3-bromophenyl)-phenylmethoxy]-3-(1-imidazol-1-ylbutyl)benzonitrile?
The canonical SMILES for 4-[bromo-(3-bromophenyl)-phenylmethoxy]-3-(1-imidazol-1-ylbutyl)benzonitrile is CCCC(c1cc(C#N)ccc1OC(Br)(c1ccccc1)c1cccc(Br)c1)n1ccnc1.
What is the InChIKey of 4-[bromo-(3-bromophenyl)-phenylmethoxy]-3-(1-imidazol-1-ylbutyl)benzonitrile?
The InChIKey is WFRGSRZCIDTZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Br2N3O/c1-2-7-25(32-15-14-31-19-32)24-16-20(18-30)12-13-26(24)33-27(29,21-8-4-3-5-9-21)22-10-6-11-23(28)17-22/h3-6,8-17,19,25H,2,7H2,1H3.
What are the key properties of 4-[bromo-(3-bromophenyl)-phenylmethoxy]-3-(1-imidazol-1-ylbutyl)benzonitrile?
4-[bromo-(3-bromophenyl)-phenylmethoxy]-3-(1-imidazol-1-ylbutyl)benzonitrile has a molecular weight of 565.31 g/mol, XLogP of 7.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-(3-bromophenyl)-phenylmethoxy]-3-(1-imidazol-1-ylbutyl)benzonitrile is sourced from PubChem (CID 141146681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).