1-[1-[2-[(4-bromophenyl)methoxy]-5-pentylphenyl]butyl]imidazole

C25H31BrN2O — CID 91324500

IUPAC1-[1-[2-[(4-bromophenyl)methoxy]-5-pentylphenyl]butyl]imidazole
SMILESCCCCCc1ccc(OCc2ccc(Br)cc2)c(C(CCC)n2ccnc2)c1
InChIInChI=1S/C25H31BrN2O/c1-3-5-6-8-20-11-14-25(29-18-21-9-12-22(26)13-10-21)23(17-20)24(7-4-2)28-16-15-27-19-28/h9-17,19,24H,3-8,18H2,1-2H3
InChIKeyPWSMTURMQOVGLM-UHFFFAOYSA-N
MW455.44 g/mol
LogP7.35
Rot. Bonds11

About 1-[1-[2-[(4-bromophenyl)methoxy]-5-pentylphenyl]butyl]imidazole

1-[1-[2-[(4-bromophenyl)methoxy]-5-pentylphenyl]butyl]imidazole (PubChem CID 91324500) has the molecular formula C25H31BrN2O and a molecular weight of 455.44 g/mol. Its IUPAC name is 1-[1-[2-[(4-bromophenyl)methoxy]-5-pentylphenyl]butyl]imidazole.

Molecular Properties

Compound Name1-[1-[2-[(4-bromophenyl)methoxy]-5-pentylphenyl]butyl]imidazole
PubChem CID91324500
Molecular FormulaC25H31BrN2O
Molecular Weight455.44 g/mol
Exact Mass454.16
IUPAC Name1-[1-[2-[(4-bromophenyl)methoxy]-5-pentylphenyl]butyl]imidazole
SMILESCCCCCc1ccc(OCc2ccc(Br)cc2)c(C(CCC)n2ccnc2)c1
InChIInChI=1S/C25H31BrN2O/c1-3-5-6-8-20-11-14-25(29-18-21-9-12-22(26)13-10-21)23(17-20)24(7-4-2)28-16-15-27-19-28/h9-17,19,24H,3-8,18H2,1-2H3
InChIKeyPWSMTURMQOVGLM-UHFFFAOYSA-N
XLogP7.35
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.44
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-bromophenyl)methoxy]-4-(1-imidazol-1-ylbutyl)benzoic acid
CID 23365307
4-[(4-bromophenyl)methoxy]-3-(1-imidazol-1-ylbutyl)-N-phenylbenzamide
CID 23365363
1-[1-(4-pentylphenyl)butyl]imidazole
CID 91168705
3-[(4-bromophenyl)methoxy]-4-(1-imidazol-1-ylbutyl)-N-phenylbenzamide
CID 23365337
1-[1-[4-(butoxymethyl)phenyl]butyl]imidazole
CID 14514380
1-[1-[4-(phenoxymethyl)phenyl]butyl]imidazole
CID 14514381
1-[1-[4-(methoxymethyl)phenyl]butyl]imidazole
CID 14514379
1-[1-(4-bromothiophen-2-yl)butyl]imidazole
CID 14514398
1-[1-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-methylpropyl]imidazole
CID 21481581
2-bromo-1-ethoxy-4-pentylbenzene
CID 171368096
4-[bromo-(3-bromophenyl)-phenylmethoxy]-3-(1-imidazol-1-ylbutyl)benzonitrile
CID 141146681
1-[1-[2-[(8S)-tricosan-8-yl]phenyl]propyl]imidazole
CID 69390976

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[(4-bromophenyl)methoxy]-5-pentylphenyl]butyl]imidazole?
The IUPAC name of 1-[1-[2-[(4-bromophenyl)methoxy]-5-pentylphenyl]butyl]imidazole (CID 91324500) is 1-[1-[2-[(4-bromophenyl)methoxy]-5-pentylphenyl]butyl]imidazole.
What is the SMILES notation for 1-[1-[2-[(4-bromophenyl)methoxy]-5-pentylphenyl]butyl]imidazole?
The canonical SMILES for 1-[1-[2-[(4-bromophenyl)methoxy]-5-pentylphenyl]butyl]imidazole is CCCCCc1ccc(OCc2ccc(Br)cc2)c(C(CCC)n2ccnc2)c1.
What is the InChIKey of 1-[1-[2-[(4-bromophenyl)methoxy]-5-pentylphenyl]butyl]imidazole?
The InChIKey is PWSMTURMQOVGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN2O/c1-3-5-6-8-20-11-14-25(29-18-21-9-12-22(26)13-10-21)23(17-20)24(7-4-2)28-16-15-27-19-28/h9-17,19,24H,3-8,18H2,1-2H3.
What are the key properties of 1-[1-[2-[(4-bromophenyl)methoxy]-5-pentylphenyl]butyl]imidazole?
1-[1-[2-[(4-bromophenyl)methoxy]-5-pentylphenyl]butyl]imidazole has a molecular weight of 455.44 g/mol, XLogP of 7.35, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[(4-bromophenyl)methoxy]-5-pentylphenyl]butyl]imidazole is sourced from PubChem (CID 91324500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).