1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[[4-[4-[(2,3,4,5-tetrahydroxyheptylamino)methyl]phenyl]phenyl]methoxy]phenyl]azetidin-2-one

C45H48F2N2O7 — CID 58801013

About 1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[[4-[4-[(2,3,4,5-tetrahydroxyheptylamino)methyl]phenyl]phenyl]methoxy]phenyl]azetidin-2-one

1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[[4-[4-[(2,3,4,5-tetrahydroxyheptylamino)methyl]phenyl]phenyl]methoxy]phenyl]azetidin-2-one (PubChem CID 58801013) has the molecular formula C45H48F2N2O7 and a molecular weight of 766.88 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[[4-[4-[(2,3,4,5-tetrahydroxyheptylamino)methyl]phenyl]phenyl]methoxy]phenyl]azetidin-2-one.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[[4-[4-[(2,3,4,5-tetrahydroxyheptylamino)methyl]phenyl]phenyl]methoxy]phenyl]azetidin-2-one
• PubChem CID: 58801013
• Molecular Formula: C45H48F2N2O7
• Molecular Weight: 766.88 g/mol
• Exact Mass: 766.34
• IUPAC Name: 1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[[4-[4-[(2,3,4,5-tetrahydroxyheptylamino)methyl]phenyl]phenyl]methoxy]phenyl]azetidin-2-one
• SMILES: CCC(O)C(O)C(O)C(O)CNCc1ccc(-c2ccc(COc3ccc(C4C(CCC(O)c5ccc(F)cc5)C(=O)N4c4ccc(F)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C45H48F2N2O7/c1-2-39(50)43(53)44(54)41(52)26-48-25-28-3-7-30(8-4-28)31-9-5-29(6-10-31)27-56-37-21-13-33(14-22-37)42-38(23-24-40(51)32-11-15-34(46)16-12-32)45(55)49(42)36-19-17-35(47)18-20-36/h3-22,38-44,48,50-54H,2,23-27H2,1H3
• InChIKey: LHLFBUICYDDTKK-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 142.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.88
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[[4-[4-[(2,3,4,5-tetrahydroxyheptylamino)methyl]phenyl]phenyl]methoxy]phenyl]azetidin-2-one?

The IUPAC name of 1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[[4-[4-[(2,3,4,5-tetrahydroxyheptylamino)methyl]phenyl]phenyl]methoxy]phenyl]azetidin-2-one (CID 58801013) is 1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[[4-[4-[(2,3,4,5-tetrahydroxyheptylamino)methyl]phenyl]phenyl]methoxy]phenyl]azetidin-2-one.

What is the SMILES notation for 1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[[4-[4-[(2,3,4,5-tetrahydroxyheptylamino)methyl]phenyl]phenyl]methoxy]phenyl]azetidin-2-one?

The canonical SMILES for 1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[[4-[4-[(2,3,4,5-tetrahydroxyheptylamino)methyl]phenyl]phenyl]methoxy]phenyl]azetidin-2-one is CCC(O)C(O)C(O)C(O)CNCc1ccc(-c2ccc(COc3ccc(C4C(CCC(O)c5ccc(F)cc5)C(=O)N4c4ccc(F)cc4)cc3)cc2)cc1.

What is the InChIKey of 1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[[4-[4-[(2,3,4,5-tetrahydroxyheptylamino)methyl]phenyl]phenyl]methoxy]phenyl]azetidin-2-one?

The InChIKey is LHLFBUICYDDTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48F2N2O7/c1-2-39(50)43(53)44(54)41(52)26-48-25-28-3-7-30(8-4-28)31-9-5-29(6-10-31)27-56-37-21-13-33(14-22-37)42-38(23-24-40(51)32-11-15-34(46)16-12-32)45(55)49(42)36-19-17-35(47)18-20-36/h3-22,38-44,48,50-54H,2,23-27H2,1H3.

What are the key properties of 1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[[4-[4-[(2,3,4,5-tetrahydroxyheptylamino)methyl]phenyl]phenyl]methoxy]phenyl]azetidin-2-one?

1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[[4-[4-[(2,3,4,5-tetrahydroxyheptylamino)methyl]phenyl]phenyl]methoxy]phenyl]azetidin-2-one has a molecular weight of 766.88 g/mol, XLogP of 6.37, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[[4-[4-[(2,3,4,5-tetrahydroxyheptylamino)methyl]phenyl]phenyl]methoxy]phenyl]azetidin-2-one is sourced from PubChem (CID 58801013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).