(E)-3-[2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]-2-methylprop-2-enoic acid

C34H34ClN3O4 — CID 11261752

IUPAC(E)-3-[2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]-2-methylprop-2-enoic acid
SMILESCNC(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc(/C=C(\C)C(=O)O)cn3C3CCCCC3)cc2)c1
InChIInChI=1S/C34H34ClN3O4/c1-22(34(40)41)18-28-20-38(29-6-4-3-5-7-29)32(37-28)24-10-15-30(16-11-24)42-21-26-19-25(33(39)36-2)12-17-31(26)23-8-13-27(35)14-9-23/h8-20,29H,3-7,21H2,1-2H3,(H,36,39)(H,40,41)/b22-18+
InChIKeyJFVLNKZROXORFV-RELWKKBWSA-N
MW584.12 g/mol
LogP7.80
Rot. Bonds9

About (E)-3-[2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]-2-methylprop-2-enoic acid

(E)-3-[2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]-2-methylprop-2-enoic acid (PubChem CID 11261752) has the molecular formula C34H34ClN3O4 and a molecular weight of 584.12 g/mol. Its IUPAC name is (E)-3-[2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]-2-methylprop-2-enoic acid
PubChem CID11261752
Molecular FormulaC34H34ClN3O4
Molecular Weight584.12 g/mol
Exact Mass583.22
IUPAC Name(E)-3-[2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]-2-methylprop-2-enoic acid
SMILESCNC(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc(/C=C(\C)C(=O)O)cn3C3CCCCC3)cc2)c1
InChIInChI=1S/C34H34ClN3O4/c1-22(34(40)41)18-28-20-38(29-6-4-3-5-7-29)32(37-28)24-10-15-30(16-11-24)42-21-26-19-25(33(39)36-2)12-17-31(26)23-8-13-27(35)14-9-23/h8-20,29H,3-7,21H2,1-2H3,(H,36,39)(H,40,41)/b22-18+
InChIKeyJFVLNKZROXORFV-RELWKKBWSA-N
XLogP7.80
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.12
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]-2-methylprop-2-enoic acid (CID 11261752) is (E)-3-[2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]-2-methylprop-2-enoic acid is CNC(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3nc(/C=C(\C)C(=O)O)cn3C3CCCCC3)cc2)c1.
What is the InChIKey of (E)-3-[2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]-2-methylprop-2-enoic acid?
The InChIKey is JFVLNKZROXORFV-RELWKKBWSA-N. The full InChI is InChI=1S/C34H34ClN3O4/c1-22(34(40)41)18-28-20-38(29-6-4-3-5-7-29)32(37-28)24-10-15-30(16-11-24)42-21-26-19-25(33(39)36-2)12-17-31(26)23-8-13-27(35)14-9-23/h8-20,29H,3-7,21H2,1-2H3,(H,36,39)(H,40,41)/b22-18+.
What are the key properties of (E)-3-[2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]-2-methylprop-2-enoic acid?
(E)-3-[2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]-2-methylprop-2-enoic acid has a molecular weight of 584.12 g/mol, XLogP of 7.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylimidazol-4-yl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 11261752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).