(E)-3-[2-[[4-[(2R)-2-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[(4-methyl-1,3-oxazol-5-yl)methyl]imidazol-4-yl]prop-2-enoic acid

C31H31ClN4O5 — CID 168817341

About (E)-3-[2-[[4-[(2R)-2-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[(4-methyl-1,3-oxazol-5-yl)methyl]imidazol-4-yl]prop-2-enoic acid

(E)-3-[2-[[4-[(2R)-2-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[(4-methyl-1,3-oxazol-5-yl)methyl]imidazol-4-yl]prop-2-enoic acid (PubChem CID 168817341) has the molecular formula C31H31ClN4O5 and a molecular weight of 575.07 g/mol. Its IUPAC name is (E)-3-[2-[[4-[(2R)-2-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[(4-methyl-1,3-oxazol-5-yl)methyl]imidazol-4-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[2-[[4-[(2R)-2-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[(4-methyl-1,3-oxazol-5-yl)methyl]imidazol-4-yl]prop-2-enoic acid
• PubChem CID: 168817341
• Molecular Formula: C31H31ClN4O5
• Molecular Weight: 575.07 g/mol
• Exact Mass: 574.20
• IUPAC Name: (E)-3-[2-[[4-[(2R)-2-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[(4-methyl-1,3-oxazol-5-yl)methyl]imidazol-4-yl]prop-2-enoic acid
• SMILES: Cc1ncoc1Cn1c(/C=C/C(=O)O)cnc1CN1CCC(c2cccc3c2OC[C@@H](c2ccc(Cl)cc2)O3)CC1
• InChI: InChI=1S/C31H31ClN4O5/c1-20-27(40-19-34-20)16-36-24(9-10-30(37)38)15-33-29(36)17-35-13-11-21(12-14-35)25-3-2-4-26-31(25)39-18-28(41-26)22-5-7-23(32)8-6-22/h2-10,15,19,21,28H,11-14,16-18H2,1H3,(H,37,38)/b10-9+/t28-/m0/s1
• InChIKey: FFYOFMAOZTYNNN-MIHSOZJOSA-N
• XLogP: 5.87
• TPSA: 102.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.07
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(2R)-2-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[(4-methyl-1,3-oxazol-5-yl)methyl]imidazol-4-yl]prop-2-enoic acid?

The IUPAC name of (E)-3-[2-[[4-[(2R)-2-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[(4-methyl-1,3-oxazol-5-yl)methyl]imidazol-4-yl]prop-2-enoic acid (CID 168817341) is (E)-3-[2-[[4-[(2R)-2-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[(4-methyl-1,3-oxazol-5-yl)methyl]imidazol-4-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[2-[[4-[(2R)-2-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[(4-methyl-1,3-oxazol-5-yl)methyl]imidazol-4-yl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[2-[[4-[(2R)-2-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[(4-methyl-1,3-oxazol-5-yl)methyl]imidazol-4-yl]prop-2-enoic acid is Cc1ncoc1Cn1c(/C=C/C(=O)O)cnc1CN1CCC(c2cccc3c2OC[C@@H](c2ccc(Cl)cc2)O3)CC1.

What is the InChIKey of (E)-3-[2-[[4-[(2R)-2-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[(4-methyl-1,3-oxazol-5-yl)methyl]imidazol-4-yl]prop-2-enoic acid?

The InChIKey is FFYOFMAOZTYNNN-MIHSOZJOSA-N. The full InChI is InChI=1S/C31H31ClN4O5/c1-20-27(40-19-34-20)16-36-24(9-10-30(37)38)15-33-29(36)17-35-13-11-21(12-14-35)25-3-2-4-26-31(25)39-18-28(41-26)22-5-7-23(32)8-6-22/h2-10,15,19,21,28H,11-14,16-18H2,1H3,(H,37,38)/b10-9+/t28-/m0/s1.

What are the key properties of (E)-3-[2-[[4-[(2R)-2-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[(4-methyl-1,3-oxazol-5-yl)methyl]imidazol-4-yl]prop-2-enoic acid?

(E)-3-[2-[[4-[(2R)-2-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[(4-methyl-1,3-oxazol-5-yl)methyl]imidazol-4-yl]prop-2-enoic acid has a molecular weight of 575.07 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-[[4-[(2R)-2-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[(4-methyl-1,3-oxazol-5-yl)methyl]imidazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 168817341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).