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

C27H34N2O2 — CID 25190472

IUPACethyl 2-ethyl-7-(2-methyl-4,5-diphenylimidazol-1-yl)heptanoate
SMILESCCOC(=O)C(CC)CCCCCn1c(C)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C27H34N2O2/c1-4-22(27(30)31-5-2)15-13-8-14-20-29-21(3)28-25(23-16-9-6-10-17-23)26(29)24-18-11-7-12-19-24/h6-7,9-12,16-19,22H,4-5,8,13-15,20H2,1-3H3
InChIKeyUHTNRRRVPYSFKW-UHFFFAOYSA-N
MW418.58 g/mol
LogP6.68
Rot. Bonds11

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

ethyl 2-ethyl-7-(2-methyl-4,5-diphenylimidazol-1-yl)heptanoate (PubChem CID 25190472) has the molecular formula C27H34N2O2 and a molecular weight of 418.58 g/mol. Its IUPAC name is ethyl 2-ethyl-7-(2-methyl-4,5-diphenylimidazol-1-yl)heptanoate.

Molecular Properties

Compound Nameethyl 2-ethyl-7-(2-methyl-4,5-diphenylimidazol-1-yl)heptanoate
PubChem CID25190472
Molecular FormulaC27H34N2O2
Molecular Weight418.58 g/mol
Exact Mass418.26
IUPAC Nameethyl 2-ethyl-7-(2-methyl-4,5-diphenylimidazol-1-yl)heptanoate
SMILESCCOC(=O)C(CC)CCCCCn1c(C)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C27H34N2O2/c1-4-22(27(30)31-5-2)15-13-8-14-20-29-21(3)28-25(23-16-9-6-10-17-23)26(29)24-18-11-7-12-19-24/h6-7,9-12,16-19,22H,4-5,8,13-15,20H2,1-3H3
InChIKeyUHTNRRRVPYSFKW-UHFFFAOYSA-N
XLogP6.68
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-7-(2-methyl-4,5-diphenylimidazol-1-yl)heptanoate?
The IUPAC name of ethyl 2-ethyl-7-(2-methyl-4,5-diphenylimidazol-1-yl)heptanoate (CID 25190472) is ethyl 2-ethyl-7-(2-methyl-4,5-diphenylimidazol-1-yl)heptanoate.
What is the SMILES notation for ethyl 2-ethyl-7-(2-methyl-4,5-diphenylimidazol-1-yl)heptanoate?
The canonical SMILES for ethyl 2-ethyl-7-(2-methyl-4,5-diphenylimidazol-1-yl)heptanoate is CCOC(=O)C(CC)CCCCCn1c(C)nc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of ethyl 2-ethyl-7-(2-methyl-4,5-diphenylimidazol-1-yl)heptanoate?
The InChIKey is UHTNRRRVPYSFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O2/c1-4-22(27(30)31-5-2)15-13-8-14-20-29-21(3)28-25(23-16-9-6-10-17-23)26(29)24-18-11-7-12-19-24/h6-7,9-12,16-19,22H,4-5,8,13-15,20H2,1-3H3.
What are the key properties of ethyl 2-ethyl-7-(2-methyl-4,5-diphenylimidazol-1-yl)heptanoate?
ethyl 2-ethyl-7-(2-methyl-4,5-diphenylimidazol-1-yl)heptanoate has a molecular weight of 418.58 g/mol, XLogP of 6.68, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-7-(2-methyl-4,5-diphenylimidazol-1-yl)heptanoate is sourced from PubChem (CID 25190472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).