[5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-3,4-bis(phenylmethoxy)-6,7-dioxabicyclo[3.1.1]heptan-1-yl]methanol

C35H33ClF2O6 — CID 123747522

About [5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-3,4-bis(phenylmethoxy)-6,7-dioxabicyclo[3.1.1]heptan-1-yl]methanol

[5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-3,4-bis(phenylmethoxy)-6,7-dioxabicyclo[3.1.1]heptan-1-yl]methanol (PubChem CID 123747522) has the molecular formula C35H33ClF2O6 and a molecular weight of 623.09 g/mol. Its IUPAC name is [5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-3,4-bis(phenylmethoxy)-6,7-dioxabicyclo[3.1.1]heptan-1-yl]methanol.

Molecular Properties

• Compound Name: [5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-3,4-bis(phenylmethoxy)-6,7-dioxabicyclo[3.1.1]heptan-1-yl]methanol
• PubChem CID: 123747522
• Molecular Formula: C35H33ClF2O6
• Molecular Weight: 623.09 g/mol
• Exact Mass: 622.19
• IUPAC Name: [5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-3,4-bis(phenylmethoxy)-6,7-dioxabicyclo[3.1.1]heptan-1-yl]methanol
• SMILES: CCOc1ccc(Cc2cc(C34OC(CO)(CC(OCc5ccccc5)C3OCc3ccccc3)O4)ccc2Cl)c(F)c1F
• InChI: InChI=1S/C35H33ClF2O6/c1-2-40-29-16-13-25(31(37)32(29)38)17-26-18-27(14-15-28(26)36)35-33(42-21-24-11-7-4-8-12-24)30(19-34(22-39,43-35)44-35)41-20-23-9-5-3-6-10-23/h3-16,18,30,33,39H,2,17,19-22H2,1H3
• InChIKey: HLLHQQZHBAODLY-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 66.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.09
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-3,4-bis(phenylmethoxy)-6,7-dioxabicyclo[3.1.1]heptan-1-yl]methanol?

The IUPAC name of [5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-3,4-bis(phenylmethoxy)-6,7-dioxabicyclo[3.1.1]heptan-1-yl]methanol (CID 123747522) is [5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-3,4-bis(phenylmethoxy)-6,7-dioxabicyclo[3.1.1]heptan-1-yl]methanol.

What is the SMILES notation for [5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-3,4-bis(phenylmethoxy)-6,7-dioxabicyclo[3.1.1]heptan-1-yl]methanol?

The canonical SMILES for [5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-3,4-bis(phenylmethoxy)-6,7-dioxabicyclo[3.1.1]heptan-1-yl]methanol is CCOc1ccc(Cc2cc(C34OC(CO)(CC(OCc5ccccc5)C3OCc3ccccc3)O4)ccc2Cl)c(F)c1F.

What is the InChIKey of [5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-3,4-bis(phenylmethoxy)-6,7-dioxabicyclo[3.1.1]heptan-1-yl]methanol?

The InChIKey is HLLHQQZHBAODLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33ClF2O6/c1-2-40-29-16-13-25(31(37)32(29)38)17-26-18-27(14-15-28(26)36)35-33(42-21-24-11-7-4-8-12-24)30(19-34(22-39,43-35)44-35)41-20-23-9-5-3-6-10-23/h3-16,18,30,33,39H,2,17,19-22H2,1H3.

What are the key properties of [5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-3,4-bis(phenylmethoxy)-6,7-dioxabicyclo[3.1.1]heptan-1-yl]methanol?

[5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-3,4-bis(phenylmethoxy)-6,7-dioxabicyclo[3.1.1]heptan-1-yl]methanol has a molecular weight of 623.09 g/mol, XLogP of 7.07, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-chloro-3-[(4-ethoxy-2,3-difluorophenyl)methyl]phenyl]-3,4-bis(phenylmethoxy)-6,7-dioxabicyclo[3.1.1]heptan-1-yl]methanol is sourced from PubChem (CID 123747522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).