(E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(3-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid

C33H30Cl2FN3O4 — CID 168817278

About (E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(3-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid

(E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(3-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid (PubChem CID 168817278) has the molecular formula C33H30Cl2FN3O4 and a molecular weight of 622.52 g/mol. Its IUPAC name is (E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(3-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(3-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid
• PubChem CID: 168817278
• Molecular Formula: C33H30Cl2FN3O4
• Molecular Weight: 622.52 g/mol
• Exact Mass: 621.16
• IUPAC Name: (E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(3-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid
• SMILES: CC1(c2ccc(Cl)cc2F)Oc2cccc(C3CCN(Cc4ncc(/C=C/C(=O)O)n4Cc4cccc(Cl)c4)CC3)c2O1
• InChI: InChI=1S/C33H30Cl2FN3O4/c1-33(27-10-8-24(35)17-28(27)36)42-29-7-3-6-26(32(29)43-33)22-12-14-38(15-13-22)20-30-37-18-25(9-11-31(40)41)39(30)19-21-4-2-5-23(34)16-21/h2-11,16-18,22H,12-15,19-20H2,1H3,(H,40,41)/b11-9+
• InChIKey: XHUCKTCDQUEXAJ-PKNBQFBNSA-N
• XLogP: 7.50
• TPSA: 76.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.52
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(3-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid?

The IUPAC name of (E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(3-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid (CID 168817278) is (E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(3-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(3-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(3-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid is CC1(c2ccc(Cl)cc2F)Oc2cccc(C3CCN(Cc4ncc(/C=C/C(=O)O)n4Cc4cccc(Cl)c4)CC3)c2O1.

What is the InChIKey of (E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(3-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid?

The InChIKey is XHUCKTCDQUEXAJ-PKNBQFBNSA-N. The full InChI is InChI=1S/C33H30Cl2FN3O4/c1-33(27-10-8-24(35)17-28(27)36)42-29-7-3-6-26(32(29)43-33)22-12-14-38(15-13-22)20-30-37-18-25(9-11-31(40)41)39(30)19-21-4-2-5-23(34)16-21/h2-11,16-18,22H,12-15,19-20H2,1H3,(H,40,41)/b11-9+.

What are the key properties of (E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(3-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid?

(E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(3-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid has a molecular weight of 622.52 g/mol, XLogP of 7.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(3-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 168817278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).