ethyl 3-(4-acetylpiperazine-1-carbonyl)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-5-carboxylate

C35H38Cl2N4O6 — CID 68715815

IUPACethyl 3-(4-acetylpiperazine-1-carbonyl)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-5-carboxylate
SMILESCCOC(=O)C1(c2ccc(Cl)cc2)N=C(c2ccc(OC)cc2OC(C)C)N(C(=O)N2CCN(C(C)=O)CC2)C1c1ccc(Cl)cc1
InChIInChI=1S/C35H38Cl2N4O6/c1-6-46-33(43)35(25-9-13-27(37)14-10-25)31(24-7-11-26(36)12-8-24)41(34(44)40-19-17-39(18-20-40)23(4)42)32(38-35)29-16-15-28(45-5)21-30(29)47-22(2)3/h7-16,21-22,31H,6,17-20H2,1-5H3
InChIKeyRCFIRTSIWQUPMB-UHFFFAOYSA-N
MW681.62 g/mol
LogP6.34
Rot. Bonds8

About ethyl 3-(4-acetylpiperazine-1-carbonyl)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-5-carboxylate

ethyl 3-(4-acetylpiperazine-1-carbonyl)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-5-carboxylate (PubChem CID 68715815) has the molecular formula C35H38Cl2N4O6 and a molecular weight of 681.62 g/mol. Its IUPAC name is ethyl 3-(4-acetylpiperazine-1-carbonyl)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-acetylpiperazine-1-carbonyl)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-5-carboxylate
PubChem CID68715815
Molecular FormulaC35H38Cl2N4O6
Molecular Weight681.62 g/mol
Exact Mass680.22
IUPAC Nameethyl 3-(4-acetylpiperazine-1-carbonyl)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-5-carboxylate
SMILESCCOC(=O)C1(c2ccc(Cl)cc2)N=C(c2ccc(OC)cc2OC(C)C)N(C(=O)N2CCN(C(C)=O)CC2)C1c1ccc(Cl)cc1
InChIInChI=1S/C35H38Cl2N4O6/c1-6-46-33(43)35(25-9-13-27(37)14-10-25)31(24-7-11-26(36)12-8-24)41(34(44)40-19-17-39(18-20-40)23(4)42)32(38-35)29-16-15-28(45-5)21-30(29)47-22(2)3/h7-16,21-22,31H,6,17-20H2,1-5H3
InChIKeyRCFIRTSIWQUPMB-UHFFFAOYSA-N
XLogP6.34
TPSA100.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.62
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
[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
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
1-[4-[(4S,5R)-4-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-methyl-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanone
CID 166662756
1-[4-[(4S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanone
CID 138612020
1-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]ethanone
CID 24764418
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)-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-dihydroimidazol-1-yl]-(4-pyrrolidin-1-ylpiperazin-1-yl)methanone
CID 69141884
[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 22721098
[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazol-1-yl]-piperazin-1-ylmethanone
CID 10153050

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-acetylpiperazine-1-carbonyl)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-5-carboxylate?
The IUPAC name of ethyl 3-(4-acetylpiperazine-1-carbonyl)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-5-carboxylate (CID 68715815) is ethyl 3-(4-acetylpiperazine-1-carbonyl)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-acetylpiperazine-1-carbonyl)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-acetylpiperazine-1-carbonyl)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-5-carboxylate is CCOC(=O)C1(c2ccc(Cl)cc2)N=C(c2ccc(OC)cc2OC(C)C)N(C(=O)N2CCN(C(C)=O)CC2)C1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-(4-acetylpiperazine-1-carbonyl)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-5-carboxylate?
The InChIKey is RCFIRTSIWQUPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38Cl2N4O6/c1-6-46-33(43)35(25-9-13-27(37)14-10-25)31(24-7-11-26(36)12-8-24)41(34(44)40-19-17-39(18-20-40)23(4)42)32(38-35)29-16-15-28(45-5)21-30(29)47-22(2)3/h7-16,21-22,31H,6,17-20H2,1-5H3.
What are the key properties of ethyl 3-(4-acetylpiperazine-1-carbonyl)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-5-carboxylate?
ethyl 3-(4-acetylpiperazine-1-carbonyl)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-5-carboxylate has a molecular weight of 681.62 g/mol, XLogP of 6.34, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-acetylpiperazine-1-carbonyl)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-5-carboxylate is sourced from PubChem (CID 68715815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).