(E)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-phenylprop-2-enamide;2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol

C31H29F2N7O4 — CID 86579789

About (E)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-phenylprop-2-enamide;2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol

(E)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-phenylprop-2-enamide;2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 86579789) has the molecular formula C31H29F2N7O4 and a molecular weight of 601.61 g/mol. Its IUPAC name is (E)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-phenylprop-2-enamide;2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: (E)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-phenylprop-2-enamide;2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
• PubChem CID: 86579789
• Molecular Formula: C31H29F2N7O4
• Molecular Weight: 601.61 g/mol
• Exact Mass: 601.22
• IUPAC Name: (E)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-phenylprop-2-enamide;2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
• SMILES: O=C(/C=C/c1ccccc1)NCCc1ccc2c(c1)OCO2.OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C18H17NO3.C13H12F2N6O/c20-18(9-7-14-4-2-1-3-5-14)19-11-10-15-6-8-16-17(12-15)22-13-21-16;14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-9,12H,10-11,13H2,(H,19,20);1-3,6-9,22H,4-5H2/b9-7+
• InChIKey: PMNYNIULRCKVSD-BXTVWIJMSA-N
• XLogP: 3.52
• TPSA: 129.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.61
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-phenylprop-2-enamide;2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol?

The IUPAC name of (E)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-phenylprop-2-enamide;2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol (CID 86579789) is (E)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-phenylprop-2-enamide;2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol.

What is the SMILES notation for (E)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-phenylprop-2-enamide;2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol?

The canonical SMILES for (E)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-phenylprop-2-enamide;2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol is O=C(/C=C/c1ccccc1)NCCc1ccc2c(c1)OCO2.OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of (E)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-phenylprop-2-enamide;2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol?

The InChIKey is PMNYNIULRCKVSD-BXTVWIJMSA-N. The full InChI is InChI=1S/C18H17NO3.C13H12F2N6O/c20-18(9-7-14-4-2-1-3-5-14)19-11-10-15-6-8-16-17(12-15)22-13-21-16;14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-9,12H,10-11,13H2,(H,19,20);1-3,6-9,22H,4-5H2/b9-7+;.

What are the key properties of (E)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-phenylprop-2-enamide;2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol?

(E)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-phenylprop-2-enamide;2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 601.61 g/mol, XLogP of 3.52, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-phenylprop-2-enamide;2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 86579789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).