ethyl 6-[3-[[2-(4-bromophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]hexanoate

C25H29BrN2O3 — CID 121269677

IUPACethyl 6-[3-[[2-(4-bromophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1cccc(Cn2c(C)cnc2-c2ccc(Br)cc2)c1
InChIInChI=1S/C25H29BrN2O3/c1-3-30-24(29)10-5-4-6-15-31-23-9-7-8-20(16-23)18-28-19(2)17-27-25(28)21-11-13-22(26)14-12-21/h7-9,11-14,16-17H,3-6,10,15,18H2,1-2H3
InChIKeyWIEUGWKTFLQOMI-UHFFFAOYSA-N
MW485.42 g/mol
LogP6.17
Rot. Bonds11

About ethyl 6-[3-[[2-(4-bromophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]hexanoate

ethyl 6-[3-[[2-(4-bromophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]hexanoate (PubChem CID 121269677) has the molecular formula C25H29BrN2O3 and a molecular weight of 485.42 g/mol. Its IUPAC name is ethyl 6-[3-[[2-(4-bromophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]hexanoate.

Molecular Properties

Compound Nameethyl 6-[3-[[2-(4-bromophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]hexanoate
PubChem CID121269677
Molecular FormulaC25H29BrN2O3
Molecular Weight485.42 g/mol
Exact Mass484.14
IUPAC Nameethyl 6-[3-[[2-(4-bromophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1cccc(Cn2c(C)cnc2-c2ccc(Br)cc2)c1
InChIInChI=1S/C25H29BrN2O3/c1-3-30-24(29)10-5-4-6-15-31-23-9-7-8-20(16-23)18-28-19(2)17-27-25(28)21-11-13-22(26)14-12-21/h7-9,11-14,16-17H,3-6,10,15,18H2,1-2H3
InChIKeyWIEUGWKTFLQOMI-UHFFFAOYSA-N
XLogP6.17
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.42
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 6-[3-[[2-(4-bromophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]hexanoate with MolForge

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Related Compounds

ethyl 6-[2-[[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoate
CID 121269552
ethyl 3-[4-(4-bromophenyl)phenoxy]propanoate
CID 43365328
ethyl 5-[4-(1-benzyl-6-nitrobenzimidazol-2-yl)phenoxy]pentanoate
CID 139827146
ethyl 9-(3-bromo-2-methylphenoxy)nonanoate
CID 170321461
ethyl 13-(4-bromophenyl)tridecanoate
CID 134946562
ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961
methyl 7-[3-(bromomethyl)phenoxy]heptanoate
CID 169093591
7-(3-ethylphenoxy)-N-hydroxyheptanamide
CID 39364757
ethyl 6-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]hexanoate
CID 155531720
ethyl 6-[3-[[[4-(3-fluorophenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate
CID 70696719
methyl 6-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]hexanoate
CID 168970083
ethyl 4-[3-(methoxymethoxy)phenyl]butanoate
CID 23074340

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-[[2-(4-bromophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]hexanoate?
The IUPAC name of ethyl 6-[3-[[2-(4-bromophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]hexanoate (CID 121269677) is ethyl 6-[3-[[2-(4-bromophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]hexanoate.
What is the SMILES notation for ethyl 6-[3-[[2-(4-bromophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]hexanoate?
The canonical SMILES for ethyl 6-[3-[[2-(4-bromophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]hexanoate is CCOC(=O)CCCCCOc1cccc(Cn2c(C)cnc2-c2ccc(Br)cc2)c1.
What is the InChIKey of ethyl 6-[3-[[2-(4-bromophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]hexanoate?
The InChIKey is WIEUGWKTFLQOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN2O3/c1-3-30-24(29)10-5-4-6-15-31-23-9-7-8-20(16-23)18-28-19(2)17-27-25(28)21-11-13-22(26)14-12-21/h7-9,11-14,16-17H,3-6,10,15,18H2,1-2H3.
What are the key properties of ethyl 6-[3-[[2-(4-bromophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]hexanoate?
ethyl 6-[3-[[2-(4-bromophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]hexanoate has a molecular weight of 485.42 g/mol, XLogP of 6.17, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-[[2-(4-bromophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]hexanoate is sourced from PubChem (CID 121269677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).