5-(4-butoxyphenyl)-18-(2,4-difluorophenyl)-5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene

C44H35F3O2 — CID 67956623

IUPAC5-(4-butoxyphenyl)-18-(2,4-difluorophenyl)-5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
SMILESCCCCOc1ccc(C2(c3ccc(F)cc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccc(-c3ccc(F)cc3F)cc2C4(C)C)cc1
InChIInChI=1S/C44H35F3O2/c1-4-5-24-48-32-18-13-29(14-19-32)44(28-11-15-30(45)16-12-28)23-22-37-41-40(34-8-6-7-9-35(34)42(37)49-44)36-20-10-27(25-38(36)43(41,2)3)33-21-17-31(46)26-39(33)47/h6-23,25-26H,4-5,24H2,1-3H3
InChIKeyIKIZXPDWVLQKGP-UHFFFAOYSA-N
MW652.76 g/mol
LogP11.76
Rot. Bonds7

About 5-(4-butoxyphenyl)-18-(2,4-difluorophenyl)-5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene

5-(4-butoxyphenyl)-18-(2,4-difluorophenyl)-5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene (PubChem CID 67956623) has the molecular formula C44H35F3O2 and a molecular weight of 652.76 g/mol. Its IUPAC name is 5-(4-butoxyphenyl)-18-(2,4-difluorophenyl)-5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene.

Molecular Properties

Compound Name5-(4-butoxyphenyl)-18-(2,4-difluorophenyl)-5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
PubChem CID67956623
Molecular FormulaC44H35F3O2
Molecular Weight652.76 g/mol
Exact Mass652.26
IUPAC Name5-(4-butoxyphenyl)-18-(2,4-difluorophenyl)-5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
SMILESCCCCOc1ccc(C2(c3ccc(F)cc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccc(-c3ccc(F)cc3F)cc2C4(C)C)cc1
InChIInChI=1S/C44H35F3O2/c1-4-5-24-48-32-18-13-29(14-19-32)44(28-11-15-30(45)16-12-28)23-22-37-41-40(34-8-6-7-9-35(34)42(37)49-44)36-20-10-27(25-38(36)43(41,2)3)33-21-17-31(46)26-39(33)47/h6-23,25-26H,4-5,24H2,1-3H3
InChIKeyIKIZXPDWVLQKGP-UHFFFAOYSA-N
XLogP11.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.76
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-(4-butoxyphenyl)-18-(2,4-difluorophenyl)-5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-butoxyphenyl)-18-(2,4-difluorophenyl)-5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene?
The IUPAC name of 5-(4-butoxyphenyl)-18-(2,4-difluorophenyl)-5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene (CID 67956623) is 5-(4-butoxyphenyl)-18-(2,4-difluorophenyl)-5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene.
What is the SMILES notation for 5-(4-butoxyphenyl)-18-(2,4-difluorophenyl)-5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene?
The canonical SMILES for 5-(4-butoxyphenyl)-18-(2,4-difluorophenyl)-5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene is CCCCOc1ccc(C2(c3ccc(F)cc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccc(-c3ccc(F)cc3F)cc2C4(C)C)cc1.
What is the InChIKey of 5-(4-butoxyphenyl)-18-(2,4-difluorophenyl)-5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene?
The InChIKey is IKIZXPDWVLQKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35F3O2/c1-4-5-24-48-32-18-13-29(14-19-32)44(28-11-15-30(45)16-12-28)23-22-37-41-40(34-8-6-7-9-35(34)42(37)49-44)36-20-10-27(25-38(36)43(41,2)3)33-21-17-31(46)26-39(33)47/h6-23,25-26H,4-5,24H2,1-3H3.
What are the key properties of 5-(4-butoxyphenyl)-18-(2,4-difluorophenyl)-5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene?
5-(4-butoxyphenyl)-18-(2,4-difluorophenyl)-5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene has a molecular weight of 652.76 g/mol, XLogP of 11.76, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butoxyphenyl)-18-(2,4-difluorophenyl)-5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene is sourced from PubChem (CID 67956623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).