5-(3,5-dimethoxyphenyl)-21,21-diethyl-10,18-difluoro-5-(3,4,5-trimethoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene

C41H38F2O6 — CID 171403298

About 5-(3,5-dimethoxyphenyl)-21,21-diethyl-10,18-difluoro-5-(3,4,5-trimethoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene

5-(3,5-dimethoxyphenyl)-21,21-diethyl-10,18-difluoro-5-(3,4,5-trimethoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene (PubChem CID 171403298) has the molecular formula C41H38F2O6 and a molecular weight of 664.74 g/mol. Its IUPAC name is 5-(3,5-dimethoxyphenyl)-21,21-diethyl-10,18-difluoro-5-(3,4,5-trimethoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 5-(3,5-dimethoxyphenyl)-21,21-diethyl-10,18-difluoro-5-(3,4,5-trimethoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene
• PubChem CID: 171403298
• Molecular Formula: C41H38F2O6
• Molecular Weight: 664.74 g/mol
• Exact Mass: 664.26
• IUPAC Name: 5-(3,5-dimethoxyphenyl)-21,21-diethyl-10,18-difluoro-5-(3,4,5-trimethoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene
• SMILES: CCC1(CC)c2cc(F)ccc2-c2c1c1c(c3cc(F)ccc23)OC(c2cc(OC)cc(OC)c2)(c2cc(OC)c(OC)c(OC)c2)C=C1
• InChI: InChI=1S/C41H38F2O6/c1-8-40(9-2)33-21-26(43)11-13-30(33)36-29-12-10-25(42)20-32(29)38-31(37(36)40)14-15-41(49-38,23-16-27(44-3)22-28(17-23)45-4)24-18-34(46-5)39(48-7)35(19-24)47-6/h10-22H,8-9H2,1-7H3
• InChIKey: PTWVFOWCRQFJNL-UHFFFAOYSA-N
• XLogP: 9.60
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.74
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethoxyphenyl)-21,21-diethyl-10,18-difluoro-5-(3,4,5-trimethoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene?

The IUPAC name of 5-(3,5-dimethoxyphenyl)-21,21-diethyl-10,18-difluoro-5-(3,4,5-trimethoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene (CID 171403298) is 5-(3,5-dimethoxyphenyl)-21,21-diethyl-10,18-difluoro-5-(3,4,5-trimethoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene.

What is the SMILES notation for 5-(3,5-dimethoxyphenyl)-21,21-diethyl-10,18-difluoro-5-(3,4,5-trimethoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene?

The canonical SMILES for 5-(3,5-dimethoxyphenyl)-21,21-diethyl-10,18-difluoro-5-(3,4,5-trimethoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene is CCC1(CC)c2cc(F)ccc2-c2c1c1c(c3cc(F)ccc23)OC(c2cc(OC)cc(OC)c2)(c2cc(OC)c(OC)c(OC)c2)C=C1.

What is the InChIKey of 5-(3,5-dimethoxyphenyl)-21,21-diethyl-10,18-difluoro-5-(3,4,5-trimethoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene?

The InChIKey is PTWVFOWCRQFJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38F2O6/c1-8-40(9-2)33-21-26(43)11-13-30(33)36-29-12-10-25(42)20-32(29)38-31(37(36)40)14-15-41(49-38,23-16-27(44-3)22-28(17-23)45-4)24-18-34(46-5)39(48-7)35(19-24)47-6/h10-22H,8-9H2,1-7H3.

What are the key properties of 5-(3,5-dimethoxyphenyl)-21,21-diethyl-10,18-difluoro-5-(3,4,5-trimethoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene?

5-(3,5-dimethoxyphenyl)-21,21-diethyl-10,18-difluoro-5-(3,4,5-trimethoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene has a molecular weight of 664.74 g/mol, XLogP of 9.60, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,5-dimethoxyphenyl)-21,21-diethyl-10,18-difluoro-5-(3,4,5-trimethoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene is sourced from PubChem (CID 171403298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).