methyl 2-ethoxy-3-[[4-[2-(C-ethoxycarbonimidoyl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

C27H27N3O4 — CID 18693105

IUPACmethyl 2-ethoxy-3-[[4-[2-(C-ethoxycarbonimidoyl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
SMILES[H]/N=C(\OCC)c1ccccc1-c1ccc(Cn2c(OCC)nc3cccc(C(=O)OC)c32)cc1
InChIInChI=1S/C27H27N3O4/c1-4-33-25(28)21-10-7-6-9-20(21)19-15-13-18(14-16-19)17-30-24-22(26(31)32-3)11-8-12-23(24)29-27(30)34-5-2/h6-16,28H,4-5,17H2,1-3H3/b28-25-
InChIKeyIMOCZQPWLFJMOC-FVDSYPCUSA-N
MW457.53 g/mol
LogP5.30
Rot. Bonds8

About methyl 2-ethoxy-3-[[4-[2-(C-ethoxycarbonimidoyl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate

methyl 2-ethoxy-3-[[4-[2-(C-ethoxycarbonimidoyl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (PubChem CID 18693105) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is methyl 2-ethoxy-3-[[4-[2-(C-ethoxycarbonimidoyl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethoxy-3-[[4-[2-(C-ethoxycarbonimidoyl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
PubChem CID18693105
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Namemethyl 2-ethoxy-3-[[4-[2-(C-ethoxycarbonimidoyl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
SMILES[H]/N=C(\OCC)c1ccccc1-c1ccc(Cn2c(OCC)nc3cccc(C(=O)OC)c32)cc1
InChIInChI=1S/C27H27N3O4/c1-4-33-25(28)21-10-7-6-9-20(21)19-15-13-18(14-16-19)17-30-24-22(26(31)32-3)11-8-12-23(24)29-27(30)34-5-2/h6-16,28H,4-5,17H2,1-3H3/b28-25-
InChIKeyIMOCZQPWLFJMOC-FVDSYPCUSA-N
XLogP5.30
TPSA86.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethoxy-3-[[4-[2-(C-ethoxycarbonimidoyl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-ethoxy-3-[[4-[2-(C-ethoxycarbonimidoyl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate (CID 18693105) is methyl 2-ethoxy-3-[[4-[2-(C-ethoxycarbonimidoyl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-ethoxy-3-[[4-[2-(C-ethoxycarbonimidoyl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-ethoxy-3-[[4-[2-(C-ethoxycarbonimidoyl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is [H]/N=C(\OCC)c1ccccc1-c1ccc(Cn2c(OCC)nc3cccc(C(=O)OC)c32)cc1.
What is the InChIKey of methyl 2-ethoxy-3-[[4-[2-(C-ethoxycarbonimidoyl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
The InChIKey is IMOCZQPWLFJMOC-FVDSYPCUSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-4-33-25(28)21-10-7-6-9-20(21)19-15-13-18(14-16-19)17-30-24-22(26(31)32-3)11-8-12-23(24)29-27(30)34-5-2/h6-16,28H,4-5,17H2,1-3H3/b28-25-.
What are the key properties of methyl 2-ethoxy-3-[[4-[2-(C-ethoxycarbonimidoyl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate?
methyl 2-ethoxy-3-[[4-[2-(C-ethoxycarbonimidoyl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate has a molecular weight of 457.53 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethoxy-3-[[4-[2-(C-ethoxycarbonimidoyl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 18693105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).