methyl 2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-(3-methylsulfinylphenyl)phenyl]imidazol-4-yl]pyrrolidine-1-carboxylate

C31H32ClN3O3S — CID 90149060

IUPACmethyl 2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-(3-methylsulfinylphenyl)phenyl]imidazol-4-yl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCCC1c1cn(-c2ccc(-c3cccc(S(C)=O)c3)cc2)c(C(C)(C)c2ccccc2Cl)n1
InChIInChI=1S/C31H32ClN3O3S/c1-31(2,25-11-5-6-12-26(25)32)29-33-27(28-13-8-18-34(28)30(36)38-3)20-35(29)23-16-14-21(15-17-23)22-9-7-10-24(19-22)39(4)37/h5-7,9-12,14-17,19-20,28H,8,13,18H2,1-4H3
InChIKeyNDYXULNJCPCSEV-UHFFFAOYSA-N
MW562.14 g/mol
LogP7.16
Rot. Bonds6

About methyl 2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-(3-methylsulfinylphenyl)phenyl]imidazol-4-yl]pyrrolidine-1-carboxylate

methyl 2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-(3-methylsulfinylphenyl)phenyl]imidazol-4-yl]pyrrolidine-1-carboxylate (PubChem CID 90149060) has the molecular formula C31H32ClN3O3S and a molecular weight of 562.14 g/mol. Its IUPAC name is methyl 2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-(3-methylsulfinylphenyl)phenyl]imidazol-4-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-(3-methylsulfinylphenyl)phenyl]imidazol-4-yl]pyrrolidine-1-carboxylate
PubChem CID90149060
Molecular FormulaC31H32ClN3O3S
Molecular Weight562.14 g/mol
Exact Mass561.19
IUPAC Namemethyl 2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-(3-methylsulfinylphenyl)phenyl]imidazol-4-yl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCCC1c1cn(-c2ccc(-c3cccc(S(C)=O)c3)cc2)c(C(C)(C)c2ccccc2Cl)n1
InChIInChI=1S/C31H32ClN3O3S/c1-31(2,25-11-5-6-12-26(25)32)29-33-27(28-13-8-18-34(28)30(36)38-3)20-35(29)23-16-14-21(15-17-23)22-9-7-10-24(19-22)39(4)37/h5-7,9-12,14-17,19-20,28H,8,13,18H2,1-4H3
InChIKeyNDYXULNJCPCSEV-UHFFFAOYSA-N
XLogP7.16
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.14
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-(3-methylsulfinylphenyl)phenyl]imidazol-4-yl]pyrrolidine-1-carboxylate?
The IUPAC name of methyl 2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-(3-methylsulfinylphenyl)phenyl]imidazol-4-yl]pyrrolidine-1-carboxylate (CID 90149060) is methyl 2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-(3-methylsulfinylphenyl)phenyl]imidazol-4-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-(3-methylsulfinylphenyl)phenyl]imidazol-4-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl 2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-(3-methylsulfinylphenyl)phenyl]imidazol-4-yl]pyrrolidine-1-carboxylate is COC(=O)N1CCCC1c1cn(-c2ccc(-c3cccc(S(C)=O)c3)cc2)c(C(C)(C)c2ccccc2Cl)n1.
What is the InChIKey of methyl 2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-(3-methylsulfinylphenyl)phenyl]imidazol-4-yl]pyrrolidine-1-carboxylate?
The InChIKey is NDYXULNJCPCSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN3O3S/c1-31(2,25-11-5-6-12-26(25)32)29-33-27(28-13-8-18-34(28)30(36)38-3)20-35(29)23-16-14-21(15-17-23)22-9-7-10-24(19-22)39(4)37/h5-7,9-12,14-17,19-20,28H,8,13,18H2,1-4H3.
What are the key properties of methyl 2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-(3-methylsulfinylphenyl)phenyl]imidazol-4-yl]pyrrolidine-1-carboxylate?
methyl 2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-(3-methylsulfinylphenyl)phenyl]imidazol-4-yl]pyrrolidine-1-carboxylate has a molecular weight of 562.14 g/mol, XLogP of 7.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-(2-chlorophenyl)propan-2-yl]-1-[4-(3-methylsulfinylphenyl)phenyl]imidazol-4-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90149060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).