2-(2,4-difluorophenyl)-1-[4-[(3E)-4-(1-methylindol-3-yl)buta-1,3-dien-2-yl]phenoxy]-3-(1,2,4-triazol-1-yl)propan-2-ol

C30H26F2N4O2 — CID 89304512

About 2-(2,4-difluorophenyl)-1-[4-[(3E)-4-(1-methylindol-3-yl)buta-1,3-dien-2-yl]phenoxy]-3-(1,2,4-triazol-1-yl)propan-2-ol

2-(2,4-difluorophenyl)-1-[4-[(3E)-4-(1-methylindol-3-yl)buta-1,3-dien-2-yl]phenoxy]-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 89304512) has the molecular formula C30H26F2N4O2 and a molecular weight of 512.56 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[4-[(3E)-4-(1-methylindol-3-yl)buta-1,3-dien-2-yl]phenoxy]-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: 2-(2,4-difluorophenyl)-1-[4-[(3E)-4-(1-methylindol-3-yl)buta-1,3-dien-2-yl]phenoxy]-3-(1,2,4-triazol-1-yl)propan-2-ol
• PubChem CID: 89304512
• Molecular Formula: C30H26F2N4O2
• Molecular Weight: 512.56 g/mol
• Exact Mass: 512.20
• IUPAC Name: 2-(2,4-difluorophenyl)-1-[4-[(3E)-4-(1-methylindol-3-yl)buta-1,3-dien-2-yl]phenoxy]-3-(1,2,4-triazol-1-yl)propan-2-ol
• SMILES: C=C(/C=C/c1cn(C)c2ccccc12)c1ccc(OCC(O)(Cn2cncn2)c2ccc(F)cc2F)cc1
• InChI: InChI=1S/C30H26F2N4O2/c1-21(7-8-23-16-35(2)29-6-4-3-5-26(23)29)22-9-12-25(13-10-22)38-18-30(37,17-36-20-33-19-34-36)27-14-11-24(31)15-28(27)32/h3-16,19-20,37H,1,17-18H2,2H3/b8-7+
• InChIKey: HDHBMIOJKMLLPI-BQYQJAHWSA-N
• XLogP: 5.74
• TPSA: 65.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[4-[(3E)-4-(1-methylindol-3-yl)buta-1,3-dien-2-yl]phenoxy]-3-(1,2,4-triazol-1-yl)propan-2-ol?

The IUPAC name of 2-(2,4-difluorophenyl)-1-[4-[(3E)-4-(1-methylindol-3-yl)buta-1,3-dien-2-yl]phenoxy]-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 89304512) is 2-(2,4-difluorophenyl)-1-[4-[(3E)-4-(1-methylindol-3-yl)buta-1,3-dien-2-yl]phenoxy]-3-(1,2,4-triazol-1-yl)propan-2-ol.

What is the SMILES notation for 2-(2,4-difluorophenyl)-1-[4-[(3E)-4-(1-methylindol-3-yl)buta-1,3-dien-2-yl]phenoxy]-3-(1,2,4-triazol-1-yl)propan-2-ol?

The canonical SMILES for 2-(2,4-difluorophenyl)-1-[4-[(3E)-4-(1-methylindol-3-yl)buta-1,3-dien-2-yl]phenoxy]-3-(1,2,4-triazol-1-yl)propan-2-ol is C=C(/C=C/c1cn(C)c2ccccc12)c1ccc(OCC(O)(Cn2cncn2)c2ccc(F)cc2F)cc1.

What is the InChIKey of 2-(2,4-difluorophenyl)-1-[4-[(3E)-4-(1-methylindol-3-yl)buta-1,3-dien-2-yl]phenoxy]-3-(1,2,4-triazol-1-yl)propan-2-ol?

The InChIKey is HDHBMIOJKMLLPI-BQYQJAHWSA-N. The full InChI is InChI=1S/C30H26F2N4O2/c1-21(7-8-23-16-35(2)29-6-4-3-5-26(23)29)22-9-12-25(13-10-22)38-18-30(37,17-36-20-33-19-34-36)27-14-11-24(31)15-28(27)32/h3-16,19-20,37H,1,17-18H2,2H3/b8-7+.

What are the key properties of 2-(2,4-difluorophenyl)-1-[4-[(3E)-4-(1-methylindol-3-yl)buta-1,3-dien-2-yl]phenoxy]-3-(1,2,4-triazol-1-yl)propan-2-ol?

2-(2,4-difluorophenyl)-1-[4-[(3E)-4-(1-methylindol-3-yl)buta-1,3-dien-2-yl]phenoxy]-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 512.56 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorophenyl)-1-[4-[(3E)-4-(1-methylindol-3-yl)buta-1,3-dien-2-yl]phenoxy]-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 89304512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).