10,18-difluoro-5-(4-fluorophenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-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

C35H25F3O2 — CID 68525136

IUPAC10,18-difluoro-5-(4-fluorophenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-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
SMILESCOc1ccc(C2(c3ccc(F)cc3)C=Cc3c4c(c5ccc(F)cc5c3O2)-c2ccc(F)cc2C4(C)C)cc1
InChIInChI=1S/C35H25F3O2/c1-34(2)30-19-24(38)11-15-27(30)31-26-14-10-23(37)18-29(26)33-28(32(31)34)16-17-35(40-33,20-4-8-22(36)9-5-20)21-6-12-25(39-3)13-7-21/h4-19H,1-3H3
InChIKeyUROPJLRZTRSZFM-UHFFFAOYSA-N
MW534.58 g/mol
LogP8.92
Rot. Bonds3

About 10,18-difluoro-5-(4-fluorophenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-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

10,18-difluoro-5-(4-fluorophenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-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 68525136) has the molecular formula C35H25F3O2 and a molecular weight of 534.58 g/mol. Its IUPAC name is 10,18-difluoro-5-(4-fluorophenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-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 Name10,18-difluoro-5-(4-fluorophenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-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 CID68525136
Molecular FormulaC35H25F3O2
Molecular Weight534.58 g/mol
Exact Mass534.18
IUPAC Name10,18-difluoro-5-(4-fluorophenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-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
SMILESCOc1ccc(C2(c3ccc(F)cc3)C=Cc3c4c(c5ccc(F)cc5c3O2)-c2ccc(F)cc2C4(C)C)cc1
InChIInChI=1S/C35H25F3O2/c1-34(2)30-19-24(38)11-15-27(30)31-26-14-10-23(37)18-29(26)33-28(32(31)34)16-17-35(40-33,20-4-8-22(36)9-5-20)21-6-12-25(39-3)13-7-21/h4-19H,1-3H3
InChIKeyUROPJLRZTRSZFM-UHFFFAOYSA-N
XLogP8.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.58
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 10,18-difluoro-5-(4-fluorophenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,18-difluoro-5-(4-fluorophenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-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 10,18-difluoro-5-(4-fluorophenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-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 68525136) is 10,18-difluoro-5-(4-fluorophenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-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 10,18-difluoro-5-(4-fluorophenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-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 10,18-difluoro-5-(4-fluorophenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-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 COc1ccc(C2(c3ccc(F)cc3)C=Cc3c4c(c5ccc(F)cc5c3O2)-c2ccc(F)cc2C4(C)C)cc1.
What is the InChIKey of 10,18-difluoro-5-(4-fluorophenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-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 UROPJLRZTRSZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25F3O2/c1-34(2)30-19-24(38)11-15-27(30)31-26-14-10-23(37)18-29(26)33-28(32(31)34)16-17-35(40-33,20-4-8-22(36)9-5-20)21-6-12-25(39-3)13-7-21/h4-19H,1-3H3.
What are the key properties of 10,18-difluoro-5-(4-fluorophenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-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?
10,18-difluoro-5-(4-fluorophenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-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 534.58 g/mol, XLogP of 8.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,18-difluoro-5-(4-fluorophenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-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 68525136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).