ethyl (4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-3-(2-morpholin-4-ylethylsulfonyl)-4H-imidazole-5-carboxylate

C34H39Cl2N3O7S — CID 68712920

IUPACethyl (4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-3-(2-morpholin-4-ylethylsulfonyl)-4H-imidazole-5-carboxylate
SMILESCCOC(=O)[C@@]1(c2ccc(Cl)cc2)N=C(c2ccc(OC)cc2OC(C)C)N(S(=O)(=O)CCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C34H39Cl2N3O7S/c1-5-45-33(40)34(25-8-12-27(36)13-9-25)31(24-6-10-26(35)11-7-24)39(47(41,42)21-18-38-16-19-44-20-17-38)32(37-34)29-15-14-28(43-4)22-30(29)46-23(2)3/h6-15,22-23,31H,5,16-21H2,1-4H3/t31-,34+/m1/s1
InChIKeyJNYJVZQRRIRXNU-FJQKOURKSA-N
MW704.67 g/mol
LogP5.71
Rot. Bonds12

About ethyl (4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-3-(2-morpholin-4-ylethylsulfonyl)-4H-imidazole-5-carboxylate

ethyl (4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-3-(2-morpholin-4-ylethylsulfonyl)-4H-imidazole-5-carboxylate (PubChem CID 68712920) has the molecular formula C34H39Cl2N3O7S and a molecular weight of 704.67 g/mol. Its IUPAC name is ethyl (4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-3-(2-morpholin-4-ylethylsulfonyl)-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-3-(2-morpholin-4-ylethylsulfonyl)-4H-imidazole-5-carboxylate
PubChem CID68712920
Molecular FormulaC34H39Cl2N3O7S
Molecular Weight704.67 g/mol
Exact Mass703.19
IUPAC Nameethyl (4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-3-(2-morpholin-4-ylethylsulfonyl)-4H-imidazole-5-carboxylate
SMILESCCOC(=O)[C@@]1(c2ccc(Cl)cc2)N=C(c2ccc(OC)cc2OC(C)C)N(S(=O)(=O)CCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C34H39Cl2N3O7S/c1-5-45-33(40)34(25-8-12-27(36)13-9-25)31(24-6-10-26(35)11-7-24)39(47(41,42)21-18-38-16-19-44-20-17-38)32(37-34)29-15-14-28(43-4)22-30(29)46-23(2)3/h6-15,22-23,31H,5,16-21H2,1-4H3/t31-,34+/m1/s1
InChIKeyJNYJVZQRRIRXNU-FJQKOURKSA-N
XLogP5.71
TPSA106.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.67
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-3-(2-morpholin-4-ylethylsulfonyl)-4H-imidazole-5-carboxylate with MolForge

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Related Compounds

ethyl 3-(4-acetylpiperazine-1-carbonyl)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-5-carboxylate
CID 68715815
2-[4-[(4S,5S)-4,5-bis(4-chlorophenyl)-5-ethyl-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-3-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 90853143
4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-N-(2-morpholin-4-ylethyl)-4,5-dihydroimidazole-1-carboxamide
CID 66978967
4,5-bis(4-chlorophenyl)-5-ethyl-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-3-carbonyl chloride
CID 131728591
[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dimethylimidazol-1-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 68686309
[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-methyl-4H-imidazol-3-yl]-piperazin-1-ylmethanone
CID 68684091
[(4S,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-methyl-4H-imidazol-3-yl]-piperazin-1-ylmethanone
CID 90781721
4-[2-[[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-1-yl]sulfonyl]ethyl]morpholine
CID 11215959
1-[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 56677048
1-[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-2-piperidin-1-ylethanone
CID 56680376
1-[4-[(4R,5S)-5-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4-propyl-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanone
CID 58735103
tert-butyl N-[2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethyl]carbamate
CID 169042095

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-3-(2-morpholin-4-ylethylsulfonyl)-4H-imidazole-5-carboxylate?
The IUPAC name of ethyl (4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-3-(2-morpholin-4-ylethylsulfonyl)-4H-imidazole-5-carboxylate (CID 68712920) is ethyl (4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-3-(2-morpholin-4-ylethylsulfonyl)-4H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl (4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-3-(2-morpholin-4-ylethylsulfonyl)-4H-imidazole-5-carboxylate?
The canonical SMILES for ethyl (4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-3-(2-morpholin-4-ylethylsulfonyl)-4H-imidazole-5-carboxylate is CCOC(=O)[C@@]1(c2ccc(Cl)cc2)N=C(c2ccc(OC)cc2OC(C)C)N(S(=O)(=O)CCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of ethyl (4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-3-(2-morpholin-4-ylethylsulfonyl)-4H-imidazole-5-carboxylate?
The InChIKey is JNYJVZQRRIRXNU-FJQKOURKSA-N. The full InChI is InChI=1S/C34H39Cl2N3O7S/c1-5-45-33(40)34(25-8-12-27(36)13-9-25)31(24-6-10-26(35)11-7-24)39(47(41,42)21-18-38-16-19-44-20-17-38)32(37-34)29-15-14-28(43-4)22-30(29)46-23(2)3/h6-15,22-23,31H,5,16-21H2,1-4H3/t31-,34+/m1/s1.
What are the key properties of ethyl (4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-3-(2-morpholin-4-ylethylsulfonyl)-4H-imidazole-5-carboxylate?
ethyl (4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-3-(2-morpholin-4-ylethylsulfonyl)-4H-imidazole-5-carboxylate has a molecular weight of 704.67 g/mol, XLogP of 5.71, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-3-(2-morpholin-4-ylethylsulfonyl)-4H-imidazole-5-carboxylate is sourced from PubChem (CID 68712920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).