[6-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol

C43H44ClFO7 — CID 77386931

About [6-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol

[6-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol (PubChem CID 77386931) has the molecular formula C43H44ClFO7 and a molecular weight of 727.27 g/mol. Its IUPAC name is [6-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol.

Molecular Properties

• Compound Name: [6-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
• PubChem CID: 77386931
• Molecular Formula: C43H44ClFO7
• Molecular Weight: 727.27 g/mol
• Exact Mass: 726.28
• IUPAC Name: [6-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
• SMILES: CCOc1ccc(Cc2cc(C3(OC)OC(CO)C(OCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)ccc2Cl)cc1F
• InChI: InChI=1S/C43H44ClFO7/c1-3-48-38-22-19-33(24-37(38)45)23-34-25-35(20-21-36(34)44)43(47-2)42(51-29-32-17-11-6-12-18-32)41(50-28-31-15-9-5-10-16-31)40(39(26-46)52-43)49-27-30-13-7-4-8-14-30/h4-22,24-25,39-42,46H,3,23,26-29H2,1-2H3
• InChIKey: CXDSMYNXXCZHRI-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 75.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.27
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [6-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol?

The IUPAC name of [6-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol (CID 77386931) is [6-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol.

What is the SMILES notation for [6-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol?

The canonical SMILES for [6-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol is CCOc1ccc(Cc2cc(C3(OC)OC(CO)C(OCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)ccc2Cl)cc1F.

What is the InChIKey of [6-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol?

The InChIKey is CXDSMYNXXCZHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44ClFO7/c1-3-48-38-22-19-33(24-37(38)45)23-34-25-35(20-21-36(34)44)43(47-2)42(51-29-32-17-11-6-12-18-32)41(50-28-31-15-9-5-10-16-31)40(39(26-46)52-43)49-27-30-13-7-4-8-14-30/h4-22,24-25,39-42,46H,3,23,26-29H2,1-2H3.

What are the key properties of [6-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol?

[6-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol has a molecular weight of 727.27 g/mol, XLogP of 8.42, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol is sourced from PubChem (CID 77386931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).