1-[4-[(4-bromophenyl)methoxy]-3-(1-imidazol-1-ylbutyl)phenyl]hexan-1-one

C26H31BrN2O2 — CID 19857961

IUPAC1-[4-[(4-bromophenyl)methoxy]-3-(1-imidazol-1-ylbutyl)phenyl]hexan-1-one
SMILESCCCCCC(=O)c1ccc(OCc2ccc(Br)cc2)c(C(CCC)n2ccnc2)c1
InChIInChI=1S/C26H31BrN2O2/c1-3-5-6-8-25(30)21-11-14-26(31-18-20-9-12-22(27)13-10-20)23(17-21)24(7-4-2)29-16-15-28-19-29/h9-17,19,24H,3-8,18H2,1-2H3
InChIKeyCMRIWOQPNWVXDW-UHFFFAOYSA-N
MW483.45 g/mol
LogP7.38
Rot. Bonds12

About 1-[4-[(4-bromophenyl)methoxy]-3-(1-imidazol-1-ylbutyl)phenyl]hexan-1-one

1-[4-[(4-bromophenyl)methoxy]-3-(1-imidazol-1-ylbutyl)phenyl]hexan-1-one (PubChem CID 19857961) has the molecular formula C26H31BrN2O2 and a molecular weight of 483.45 g/mol. Its IUPAC name is 1-[4-[(4-bromophenyl)methoxy]-3-(1-imidazol-1-ylbutyl)phenyl]hexan-1-one.

Molecular Properties

Compound Name1-[4-[(4-bromophenyl)methoxy]-3-(1-imidazol-1-ylbutyl)phenyl]hexan-1-one
PubChem CID19857961
Molecular FormulaC26H31BrN2O2
Molecular Weight483.45 g/mol
Exact Mass482.16
IUPAC Name1-[4-[(4-bromophenyl)methoxy]-3-(1-imidazol-1-ylbutyl)phenyl]hexan-1-one
SMILESCCCCCC(=O)c1ccc(OCc2ccc(Br)cc2)c(C(CCC)n2ccnc2)c1
InChIInChI=1S/C26H31BrN2O2/c1-3-5-6-8-25(30)21-11-14-26(31-18-20-9-12-22(27)13-10-20)23(17-21)24(7-4-2)29-16-15-28-19-29/h9-17,19,24H,3-8,18H2,1-2H3
InChIKeyCMRIWOQPNWVXDW-UHFFFAOYSA-N
XLogP7.38
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.45
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Bromo-4-imidazol-1-ylmethyl-xanthen-9-one
CID 10546089
3-[(S)-(4-bromophenyl)(1H-imidazol-1-yl)methyl]-4H-chromen-4-one
CID 11639518
3-[(R)-(4-bromophenyl)(1H-imidazol-1-yl)methyl]-4H-chromen-4-one
CID 11696602
3-((1H-imidazol-1-yl)methyl)-2-(4-bromophenyl)-4H-chromen-4-one
CID 11847318
4-Imidazol-1-ylmethylxanthen-9-one
CID 46867542
2-Imidazol-1-ylmethylxanthen-9-one
CID 46867544
5-Bromo-8-imidazol-1-ylmethyl-chromen-4-one
CID 10566470
3-((2-Ethyl-1H-imidazol-1-yl)methyl)-4-methoxybenzaldehyde hydrochloride
CID 16192920
5-[4-(4-Imidazol-1-ylbenzoyl)-2-methylphenoxy]pentanoic acid
CID 44395276
8-[4-(4-Imidazol-1-ylbenzoyl)-2-methylphenoxy]octanoic acid
CID 44395309
7-[4-(4-Imidazol-1-ylbenzoyl)-2-methylphenoxy]heptanoic acid
CID 44395326
(4-(2-(1H-Imidazol-1-yl)ethoxy)phenyl)-(3-(4-bromophenyl)pyrrolidin-1-yl)methanone
CID 44527940

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-bromophenyl)methoxy]-3-(1-imidazol-1-ylbutyl)phenyl]hexan-1-one?
The IUPAC name of 1-[4-[(4-bromophenyl)methoxy]-3-(1-imidazol-1-ylbutyl)phenyl]hexan-1-one (CID 19857961) is 1-[4-[(4-bromophenyl)methoxy]-3-(1-imidazol-1-ylbutyl)phenyl]hexan-1-one.
What is the SMILES notation for 1-[4-[(4-bromophenyl)methoxy]-3-(1-imidazol-1-ylbutyl)phenyl]hexan-1-one?
The canonical SMILES for 1-[4-[(4-bromophenyl)methoxy]-3-(1-imidazol-1-ylbutyl)phenyl]hexan-1-one is CCCCCC(=O)c1ccc(OCc2ccc(Br)cc2)c(C(CCC)n2ccnc2)c1.
What is the InChIKey of 1-[4-[(4-bromophenyl)methoxy]-3-(1-imidazol-1-ylbutyl)phenyl]hexan-1-one?
The InChIKey is CMRIWOQPNWVXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrN2O2/c1-3-5-6-8-25(30)21-11-14-26(31-18-20-9-12-22(27)13-10-20)23(17-21)24(7-4-2)29-16-15-28-19-29/h9-17,19,24H,3-8,18H2,1-2H3.
What are the key properties of 1-[4-[(4-bromophenyl)methoxy]-3-(1-imidazol-1-ylbutyl)phenyl]hexan-1-one?
1-[4-[(4-bromophenyl)methoxy]-3-(1-imidazol-1-ylbutyl)phenyl]hexan-1-one has a molecular weight of 483.45 g/mol, XLogP of 7.38, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-bromophenyl)methoxy]-3-(1-imidazol-1-ylbutyl)phenyl]hexan-1-one is sourced from PubChem (CID 19857961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).