ethyl 7-(2-methyl-4,5-diphenylimidazol-1-yl)heptanoate

C25H30N2O2 — CID 59926126

IUPACethyl 7-(2-methyl-4,5-diphenylimidazol-1-yl)heptanoate
SMILESCCOC(=O)CCCCCCn1c(C)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C25H30N2O2/c1-3-29-23(28)18-12-4-5-13-19-27-20(2)26-24(21-14-8-6-9-15-21)25(27)22-16-10-7-11-17-22/h6-11,14-17H,3-5,12-13,18-19H2,1-2H3
InChIKeyKADOCUYCTLJXRV-UHFFFAOYSA-N
MW390.53 g/mol
LogP6.04
Rot. Bonds10

About ethyl 7-(2-methyl-4,5-diphenylimidazol-1-yl)heptanoate

ethyl 7-(2-methyl-4,5-diphenylimidazol-1-yl)heptanoate (PubChem CID 59926126) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is ethyl 7-(2-methyl-4,5-diphenylimidazol-1-yl)heptanoate.

Molecular Properties

Compound Nameethyl 7-(2-methyl-4,5-diphenylimidazol-1-yl)heptanoate
PubChem CID59926126
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Nameethyl 7-(2-methyl-4,5-diphenylimidazol-1-yl)heptanoate
SMILESCCOC(=O)CCCCCCn1c(C)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C25H30N2O2/c1-3-29-23(28)18-12-4-5-13-19-27-20(2)26-24(21-14-8-6-9-15-21)25(27)22-16-10-7-11-17-22/h6-11,14-17H,3-5,12-13,18-19H2,1-2H3
InChIKeyKADOCUYCTLJXRV-UHFFFAOYSA-N
XLogP6.04
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 56.04
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

7-(2-methyl-4,5-diphenylimidazol-1-yl)heptan-2-one
CID 20586116
5-(2-methyl-4,5-diphenylimidazol-1-yl)pentylcarbamic acid
CID 18537524
ethyl 4-(2-phenylbenzimidazol-1-yl)butanoate
CID 155778333
7-(2,4,5-triphenylimidazol-1-yl)heptanoic acid
CID 22916430
ethyl 2-[2-(furan-2-yl)-4,5-diphenylimidazol-1-yl]acetate
CID 2816996
dihydroxy(oxo)phosphanium;1-heptyl-2,4,5-triphenylimidazole
CID 70277555
ethyl 6-(4,5-diphenyl-1,3-thiazol-2-yl)hexanoate
CID 69005381
ethyl 6-[5-(4-chlorophenyl)-4-phenyl-1,3-oxazol-2-yl]hexanoate
CID 69007578
ethyl 5-[2-[[bis[[1-(5-ethoxy-5-oxopentyl)benzimidazol-2-yl]methyl]amino]methyl]benzimidazol-1-yl]pentanoate
CID 71311005
ethyl 4-(2-methylsulfanylbenzimidazol-1-yl)butanoate
CID 155778353
ethyl 4-[2-(fluoromethyl)benzimidazol-1-yl]butanoate
CID 155778339
ethyl 7-(2-methyl-6,7-diphenyl-3,4-dihydro-2H-1,8-naphthyridin-1-yl)heptanoate
CID 66665662

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(2-methyl-4,5-diphenylimidazol-1-yl)heptanoate?
The IUPAC name of ethyl 7-(2-methyl-4,5-diphenylimidazol-1-yl)heptanoate (CID 59926126) is ethyl 7-(2-methyl-4,5-diphenylimidazol-1-yl)heptanoate.
What is the SMILES notation for ethyl 7-(2-methyl-4,5-diphenylimidazol-1-yl)heptanoate?
The canonical SMILES for ethyl 7-(2-methyl-4,5-diphenylimidazol-1-yl)heptanoate is CCOC(=O)CCCCCCn1c(C)nc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of ethyl 7-(2-methyl-4,5-diphenylimidazol-1-yl)heptanoate?
The InChIKey is KADOCUYCTLJXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-3-29-23(28)18-12-4-5-13-19-27-20(2)26-24(21-14-8-6-9-15-21)25(27)22-16-10-7-11-17-22/h6-11,14-17H,3-5,12-13,18-19H2,1-2H3.
What are the key properties of ethyl 7-(2-methyl-4,5-diphenylimidazol-1-yl)heptanoate?
ethyl 7-(2-methyl-4,5-diphenylimidazol-1-yl)heptanoate has a molecular weight of 390.53 g/mol, XLogP of 6.04, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(2-methyl-4,5-diphenylimidazol-1-yl)heptanoate is sourced from PubChem (CID 59926126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).