3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenol;1-[4-(difluoromethoxy)phenyl]-2-(3-hydroxyphenyl)ethane-1,2-dione

C30H20F4O6 — CID 159228799

About 3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenol;1-[4-(difluoromethoxy)phenyl]-2-(3-hydroxyphenyl)ethane-1,2-dione

3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenol;1-[4-(difluoromethoxy)phenyl]-2-(3-hydroxyphenyl)ethane-1,2-dione (PubChem CID 159228799) has the molecular formula C30H20F4O6 and a molecular weight of 552.48 g/mol. Its IUPAC name is 3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenol;1-[4-(difluoromethoxy)phenyl]-2-(3-hydroxyphenyl)ethane-1,2-dione.

Molecular Properties

• Compound Name: 3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenol;1-[4-(difluoromethoxy)phenyl]-2-(3-hydroxyphenyl)ethane-1,2-dione
• PubChem CID: 159228799
• Molecular Formula: C30H20F4O6
• Molecular Weight: 552.48 g/mol
• Exact Mass: 552.12
• IUPAC Name: 3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenol;1-[4-(difluoromethoxy)phenyl]-2-(3-hydroxyphenyl)ethane-1,2-dione
• SMILES: O=C(C(=O)c1cccc(O)c1)c1ccc(OC(F)F)cc1.Oc1cccc(C#Cc2ccc(OC(F)F)cc2)c1
• InChI: InChI=1S/C15H10F2O4.C15H10F2O2/c16-15(17)21-12-6-4-9(5-7-12)13(19)14(20)10-2-1-3-11(18)8-10;16-15(17)19-14-8-6-11(7-9-14)4-5-12-2-1-3-13(18)10-12/h1-8,15,18H;1-3,6-10,15,18H
• InChIKey: KSQAOUYXSVQIMW-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.48
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenol;1-[4-(difluoromethoxy)phenyl]-2-(3-hydroxyphenyl)ethane-1,2-dione?

The IUPAC name of 3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenol;1-[4-(difluoromethoxy)phenyl]-2-(3-hydroxyphenyl)ethane-1,2-dione (CID 159228799) is 3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenol;1-[4-(difluoromethoxy)phenyl]-2-(3-hydroxyphenyl)ethane-1,2-dione.

What is the SMILES notation for 3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenol;1-[4-(difluoromethoxy)phenyl]-2-(3-hydroxyphenyl)ethane-1,2-dione?

The canonical SMILES for 3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenol;1-[4-(difluoromethoxy)phenyl]-2-(3-hydroxyphenyl)ethane-1,2-dione is O=C(C(=O)c1cccc(O)c1)c1ccc(OC(F)F)cc1.Oc1cccc(C#Cc2ccc(OC(F)F)cc2)c1.

What is the InChIKey of 3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenol;1-[4-(difluoromethoxy)phenyl]-2-(3-hydroxyphenyl)ethane-1,2-dione?

The InChIKey is KSQAOUYXSVQIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2O4.C15H10F2O2/c16-15(17)21-12-6-4-9(5-7-12)13(19)14(20)10-2-1-3-11(18)8-10;16-15(17)19-14-8-6-11(7-9-14)4-5-12-2-1-3-13(18)10-12/h1-8,15,18H;1-3,6-10,15,18H.

What are the key properties of 3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenol;1-[4-(difluoromethoxy)phenyl]-2-(3-hydroxyphenyl)ethane-1,2-dione?

3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenol;1-[4-(difluoromethoxy)phenyl]-2-(3-hydroxyphenyl)ethane-1,2-dione has a molecular weight of 552.48 g/mol, XLogP of 6.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenol;1-[4-(difluoromethoxy)phenyl]-2-(3-hydroxyphenyl)ethane-1,2-dione is sourced from PubChem (CID 159228799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).