ethyl 2-bromo-5-[2-(5-chloro-2-methylphenyl)-1-(4-chlorophenyl)ethyl]-1-[(2S)-1-methoxypropan-2-yl]imidazole-4-carboxylate

C25H27BrCl2N2O3 — CID 158770465

IUPACethyl 2-bromo-5-[2-(5-chloro-2-methylphenyl)-1-(4-chlorophenyl)ethyl]-1-[(2S)-1-methoxypropan-2-yl]imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(Br)n([C@@H](C)COC)c1C(Cc1cc(Cl)ccc1C)c1ccc(Cl)cc1
InChIInChI=1S/C25H27BrCl2N2O3/c1-5-33-24(31)22-23(30(25(26)29-22)16(3)14-32-4)21(17-7-10-19(27)11-8-17)13-18-12-20(28)9-6-15(18)2/h6-12,16,21H,5,13-14H2,1-4H3/t16-,21?/m0/s1
InChIKeyIPULBUHIWNXPPD-BJQOMGFOSA-N
MW554.31 g/mol
LogP7.02
Rot. Bonds9

About ethyl 2-bromo-5-[2-(5-chloro-2-methylphenyl)-1-(4-chlorophenyl)ethyl]-1-[(2S)-1-methoxypropan-2-yl]imidazole-4-carboxylate

ethyl 2-bromo-5-[2-(5-chloro-2-methylphenyl)-1-(4-chlorophenyl)ethyl]-1-[(2S)-1-methoxypropan-2-yl]imidazole-4-carboxylate (PubChem CID 158770465) has the molecular formula C25H27BrCl2N2O3 and a molecular weight of 554.31 g/mol. Its IUPAC name is ethyl 2-bromo-5-[2-(5-chloro-2-methylphenyl)-1-(4-chlorophenyl)ethyl]-1-[(2S)-1-methoxypropan-2-yl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-5-[2-(5-chloro-2-methylphenyl)-1-(4-chlorophenyl)ethyl]-1-[(2S)-1-methoxypropan-2-yl]imidazole-4-carboxylate
PubChem CID158770465
Molecular FormulaC25H27BrCl2N2O3
Molecular Weight554.31 g/mol
Exact Mass552.06
IUPAC Nameethyl 2-bromo-5-[2-(5-chloro-2-methylphenyl)-1-(4-chlorophenyl)ethyl]-1-[(2S)-1-methoxypropan-2-yl]imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(Br)n([C@@H](C)COC)c1C(Cc1cc(Cl)ccc1C)c1ccc(Cl)cc1
InChIInChI=1S/C25H27BrCl2N2O3/c1-5-33-24(31)22-23(30(25(26)29-22)16(3)14-32-4)21(17-7-10-19(27)11-8-17)13-18-12-20(28)9-6-15(18)2/h6-12,16,21H,5,13-14H2,1-4H3/t16-,21?/m0/s1
InChIKeyIPULBUHIWNXPPD-BJQOMGFOSA-N
XLogP7.02
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.31
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-5-[2-(5-chloro-2-methylphenyl)-1-(4-chlorophenyl)ethyl]-1-[(2S)-1-methoxypropan-2-yl]imidazole-4-carboxylate?
The IUPAC name of ethyl 2-bromo-5-[2-(5-chloro-2-methylphenyl)-1-(4-chlorophenyl)ethyl]-1-[(2S)-1-methoxypropan-2-yl]imidazole-4-carboxylate (CID 158770465) is ethyl 2-bromo-5-[2-(5-chloro-2-methylphenyl)-1-(4-chlorophenyl)ethyl]-1-[(2S)-1-methoxypropan-2-yl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-bromo-5-[2-(5-chloro-2-methylphenyl)-1-(4-chlorophenyl)ethyl]-1-[(2S)-1-methoxypropan-2-yl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 2-bromo-5-[2-(5-chloro-2-methylphenyl)-1-(4-chlorophenyl)ethyl]-1-[(2S)-1-methoxypropan-2-yl]imidazole-4-carboxylate is CCOC(=O)c1nc(Br)n([C@@H](C)COC)c1C(Cc1cc(Cl)ccc1C)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-bromo-5-[2-(5-chloro-2-methylphenyl)-1-(4-chlorophenyl)ethyl]-1-[(2S)-1-methoxypropan-2-yl]imidazole-4-carboxylate?
The InChIKey is IPULBUHIWNXPPD-BJQOMGFOSA-N. The full InChI is InChI=1S/C25H27BrCl2N2O3/c1-5-33-24(31)22-23(30(25(26)29-22)16(3)14-32-4)21(17-7-10-19(27)11-8-17)13-18-12-20(28)9-6-15(18)2/h6-12,16,21H,5,13-14H2,1-4H3/t16-,21?/m0/s1.
What are the key properties of ethyl 2-bromo-5-[2-(5-chloro-2-methylphenyl)-1-(4-chlorophenyl)ethyl]-1-[(2S)-1-methoxypropan-2-yl]imidazole-4-carboxylate?
ethyl 2-bromo-5-[2-(5-chloro-2-methylphenyl)-1-(4-chlorophenyl)ethyl]-1-[(2S)-1-methoxypropan-2-yl]imidazole-4-carboxylate has a molecular weight of 554.31 g/mol, XLogP of 7.02, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-5-[2-(5-chloro-2-methylphenyl)-1-(4-chlorophenyl)ethyl]-1-[(2S)-1-methoxypropan-2-yl]imidazole-4-carboxylate is sourced from PubChem (CID 158770465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).