ethyl (4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-1,4-dihydroimidazole-5-carboxylate

C25H22Cl2N2O3 — CID 68716053

IUPACethyl (4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-1,4-dihydroimidazole-5-carboxylate
SMILESCCOC(=O)[C@@]1(c2ccc(Cl)cc2)NC(c2ccc(OC)cc2)=N[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H22Cl2N2O3/c1-3-32-24(30)25(18-8-12-20(27)13-9-18)22(16-4-10-19(26)11-5-16)28-23(29-25)17-6-14-21(31-2)15-7-17/h4-15,22H,3H2,1-2H3,(H,28,29)/t22-,25+/m1/s1
InChIKeyCJSXRYSHIWTUHE-RDGATRHJSA-N
MW469.37 g/mol
LogP5.55
Rot. Bonds6

About ethyl (4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-1,4-dihydroimidazole-5-carboxylate

ethyl (4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-1,4-dihydroimidazole-5-carboxylate (PubChem CID 68716053) has the molecular formula C25H22Cl2N2O3 and a molecular weight of 469.37 g/mol. Its IUPAC name is ethyl (4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-1,4-dihydroimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-1,4-dihydroimidazole-5-carboxylate
PubChem CID68716053
Molecular FormulaC25H22Cl2N2O3
Molecular Weight469.37 g/mol
Exact Mass468.10
IUPAC Nameethyl (4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-1,4-dihydroimidazole-5-carboxylate
SMILESCCOC(=O)[C@@]1(c2ccc(Cl)cc2)NC(c2ccc(OC)cc2)=N[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H22Cl2N2O3/c1-3-32-24(30)25(18-8-12-20(27)13-9-18)22(16-4-10-19(26)11-5-16)28-23(29-25)17-6-14-21(31-2)15-7-17/h4-15,22H,3H2,1-2H3,(H,28,29)/t22-,25+/m1/s1
InChIKeyCJSXRYSHIWTUHE-RDGATRHJSA-N
XLogP5.55
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.37
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-1,4-dihydroimidazole-5-carboxylate?
The IUPAC name of ethyl (4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-1,4-dihydroimidazole-5-carboxylate (CID 68716053) is ethyl (4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-1,4-dihydroimidazole-5-carboxylate.
What is the SMILES notation for ethyl (4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-1,4-dihydroimidazole-5-carboxylate?
The canonical SMILES for ethyl (4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-1,4-dihydroimidazole-5-carboxylate is CCOC(=O)[C@@]1(c2ccc(Cl)cc2)NC(c2ccc(OC)cc2)=N[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of ethyl (4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-1,4-dihydroimidazole-5-carboxylate?
The InChIKey is CJSXRYSHIWTUHE-RDGATRHJSA-N. The full InChI is InChI=1S/C25H22Cl2N2O3/c1-3-32-24(30)25(18-8-12-20(27)13-9-18)22(16-4-10-19(26)11-5-16)28-23(29-25)17-6-14-21(31-2)15-7-17/h4-15,22H,3H2,1-2H3,(H,28,29)/t22-,25+/m1/s1.
What are the key properties of ethyl (4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-1,4-dihydroimidazole-5-carboxylate?
ethyl (4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-1,4-dihydroimidazole-5-carboxylate has a molecular weight of 469.37 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-1,4-dihydroimidazole-5-carboxylate is sourced from PubChem (CID 68716053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).