(E)-1-[4-[(Z)-2-amino-3-[amino-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]prop-2-enoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one

C30H30F2N6O4 — CID 144690316

About (E)-1-[4-[(Z)-2-amino-3-[amino-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]prop-2-enoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one

(E)-1-[4-[(Z)-2-amino-3-[amino-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]prop-2-enoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 144690316) has the molecular formula C30H30F2N6O4 and a molecular weight of 576.60 g/mol. Its IUPAC name is (E)-1-[4-[(Z)-2-amino-3-[amino-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]prop-2-enoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[(Z)-2-amino-3-[amino-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]prop-2-enoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
• PubChem CID: 144690316
• Molecular Formula: C30H30F2N6O4
• Molecular Weight: 576.60 g/mol
• Exact Mass: 576.23
• IUPAC Name: (E)-1-[4-[(Z)-2-amino-3-[amino-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]prop-2-enoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2ccc(OC/C(N)=C/N(N)CC(O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cc1
• InChI: InChI=1S/C30H30F2N6O4/c1-41-25-8-2-21(3-9-25)4-13-29(39)22-5-10-26(11-6-22)42-16-24(33)15-37(34)17-30(40,18-38-20-35-19-36-38)27-12-7-23(31)14-28(27)32/h2-15,19-20,40H,16-18,33-34H2,1H3/b13-4+,24-15-
• InChIKey: IWMPLGUZCDYJHR-MPYXYYBISA-N
• XLogP: 3.40
• TPSA: 141.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.60
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(Z)-2-amino-3-[amino-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]prop-2-enoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one?

The IUPAC name of (E)-1-[4-[(Z)-2-amino-3-[amino-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]prop-2-enoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one (CID 144690316) is (E)-1-[4-[(Z)-2-amino-3-[amino-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]prop-2-enoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[(Z)-2-amino-3-[amino-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]prop-2-enoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[4-[(Z)-2-amino-3-[amino-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]prop-2-enoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(OC/C(N)=C/N(N)CC(O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cc1.

What is the InChIKey of (E)-1-[4-[(Z)-2-amino-3-[amino-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]prop-2-enoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one?

The InChIKey is IWMPLGUZCDYJHR-MPYXYYBISA-N. The full InChI is InChI=1S/C30H30F2N6O4/c1-41-25-8-2-21(3-9-25)4-13-29(39)22-5-10-26(11-6-22)42-16-24(33)15-37(34)17-30(40,18-38-20-35-19-36-38)27-12-7-23(31)14-28(27)32/h2-15,19-20,40H,16-18,33-34H2,1H3/b13-4+,24-15-.

What are the key properties of (E)-1-[4-[(Z)-2-amino-3-[amino-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]prop-2-enoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one?

(E)-1-[4-[(Z)-2-amino-3-[amino-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]prop-2-enoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 576.60 g/mol, XLogP of 3.40, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[(Z)-2-amino-3-[amino-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]prop-2-enoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 144690316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).