(1-ethoxycarbonylcyclopropyl) 5-[(2,4-dichlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate

C24H20Cl2FN3O6 — CID 25055165

IUPAC(1-ethoxycarbonylcyclopropyl) 5-[(2,4-dichlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate
SMILESCCOC(=O)C1(OC(=O)c2c(NC(=O)c3ccc(Cl)cc3Cl)nc(OC)n2-c2ccc(F)cc2)CC1
InChIInChI=1S/C24H20Cl2FN3O6/c1-3-35-22(33)24(10-11-24)36-21(32)18-19(28-20(31)16-9-4-13(25)12-17(16)26)29-23(34-2)30(18)15-7-5-14(27)6-8-15/h4-9,12H,3,10-11H2,1-2H3,(H,28,31)
InChIKeyBPWKLYSBCWFALY-UHFFFAOYSA-N
MW536.34 g/mol
LogP4.83
Rot. Bonds8

About (1-ethoxycarbonylcyclopropyl) 5-[(2,4-dichlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate

(1-ethoxycarbonylcyclopropyl) 5-[(2,4-dichlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate (PubChem CID 25055165) has the molecular formula C24H20Cl2FN3O6 and a molecular weight of 536.34 g/mol. Its IUPAC name is (1-ethoxycarbonylcyclopropyl) 5-[(2,4-dichlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate.

Molecular Properties

Compound Name(1-ethoxycarbonylcyclopropyl) 5-[(2,4-dichlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate
PubChem CID25055165
Molecular FormulaC24H20Cl2FN3O6
Molecular Weight536.34 g/mol
Exact Mass535.07
IUPAC Name(1-ethoxycarbonylcyclopropyl) 5-[(2,4-dichlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate
SMILESCCOC(=O)C1(OC(=O)c2c(NC(=O)c3ccc(Cl)cc3Cl)nc(OC)n2-c2ccc(F)cc2)CC1
InChIInChI=1S/C24H20Cl2FN3O6/c1-3-35-22(33)24(10-11-24)36-21(32)18-19(28-20(31)16-9-4-13(25)12-17(16)26)29-23(34-2)30(18)15-7-5-14(27)6-8-15/h4-9,12H,3,10-11H2,1-2H3,(H,28,31)
InChIKeyBPWKLYSBCWFALY-UHFFFAOYSA-N
XLogP4.83
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.34
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1-ethoxycarbonylcyclopropyl) 5-[(2,4-dichlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate?
The IUPAC name of (1-ethoxycarbonylcyclopropyl) 5-[(2,4-dichlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate (CID 25055165) is (1-ethoxycarbonylcyclopropyl) 5-[(2,4-dichlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate.
What is the SMILES notation for (1-ethoxycarbonylcyclopropyl) 5-[(2,4-dichlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate?
The canonical SMILES for (1-ethoxycarbonylcyclopropyl) 5-[(2,4-dichlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate is CCOC(=O)C1(OC(=O)c2c(NC(=O)c3ccc(Cl)cc3Cl)nc(OC)n2-c2ccc(F)cc2)CC1.
What is the InChIKey of (1-ethoxycarbonylcyclopropyl) 5-[(2,4-dichlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate?
The InChIKey is BPWKLYSBCWFALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2FN3O6/c1-3-35-22(33)24(10-11-24)36-21(32)18-19(28-20(31)16-9-4-13(25)12-17(16)26)29-23(34-2)30(18)15-7-5-14(27)6-8-15/h4-9,12H,3,10-11H2,1-2H3,(H,28,31).
What are the key properties of (1-ethoxycarbonylcyclopropyl) 5-[(2,4-dichlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate?
(1-ethoxycarbonylcyclopropyl) 5-[(2,4-dichlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate has a molecular weight of 536.34 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxycarbonylcyclopropyl) 5-[(2,4-dichlorobenzoyl)amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate is sourced from PubChem (CID 25055165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).