5,5-bis(4-butoxyphenyl)-9-chloro-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-ol

C45H41ClF6O5 — CID 88536960

IUPAC5,5-bis(4-butoxyphenyl)-9-chloro-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-ol
SMILESCCCCOc1ccc(C2(c3ccc(OCCCC)cc3)C=Cc3c4c(c5cc(O)c(OC)c(Cl)c5c3O2)-c2cc(C(F)(F)F)cc(C(F)(F)F)c2C4(C)C)cc1
InChIInChI=1S/C45H41ClF6O5/c1-6-8-20-55-28-14-10-25(11-15-28)43(26-12-16-29(17-13-26)56-21-9-7-2)19-18-30-38-35(31-24-34(53)41(54-5)39(46)36(31)40(30)57-43)32-22-27(44(47,48)49)23-33(45(50,51)52)37(32)42(38,3)4/h10-19,22-24,53H,6-9,20-21H2,1-5H3
InChIKeyOIXBUTOZDPAMGN-UHFFFAOYSA-N
MW811.26 g/mol
LogP13.26
Rot. Bonds11

About 5,5-bis(4-butoxyphenyl)-9-chloro-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-ol

5,5-bis(4-butoxyphenyl)-9-chloro-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-ol (PubChem CID 88536960) has the molecular formula C45H41ClF6O5 and a molecular weight of 811.26 g/mol. Its IUPAC name is 5,5-bis(4-butoxyphenyl)-9-chloro-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-ol.

Molecular Properties

Compound Name5,5-bis(4-butoxyphenyl)-9-chloro-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-ol
PubChem CID88536960
Molecular FormulaC45H41ClF6O5
Molecular Weight811.26 g/mol
Exact Mass810.25
IUPAC Name5,5-bis(4-butoxyphenyl)-9-chloro-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-ol
SMILESCCCCOc1ccc(C2(c3ccc(OCCCC)cc3)C=Cc3c4c(c5cc(O)c(OC)c(Cl)c5c3O2)-c2cc(C(F)(F)F)cc(C(F)(F)F)c2C4(C)C)cc1
InChIInChI=1S/C45H41ClF6O5/c1-6-8-20-55-28-14-10-25(11-15-28)43(26-12-16-29(17-13-26)56-21-9-7-2)19-18-30-38-35(31-24-34(53)41(54-5)39(46)36(31)40(30)57-43)32-22-27(44(47,48)49)23-33(45(50,51)52)37(32)42(38,3)4/h10-19,22-24,53H,6-9,20-21H2,1-5H3
InChIKeyOIXBUTOZDPAMGN-UHFFFAOYSA-N
XLogP13.26
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.26
LogP ≤ 513.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5,5-bis(4-butoxyphenyl)-9-chloro-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,5-bis(4-butoxyphenyl)-9-chloro-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-ol?
The IUPAC name of 5,5-bis(4-butoxyphenyl)-9-chloro-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-ol (CID 88536960) is 5,5-bis(4-butoxyphenyl)-9-chloro-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-ol.
What is the SMILES notation for 5,5-bis(4-butoxyphenyl)-9-chloro-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-ol?
The canonical SMILES for 5,5-bis(4-butoxyphenyl)-9-chloro-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-ol is CCCCOc1ccc(C2(c3ccc(OCCCC)cc3)C=Cc3c4c(c5cc(O)c(OC)c(Cl)c5c3O2)-c2cc(C(F)(F)F)cc(C(F)(F)F)c2C4(C)C)cc1.
What is the InChIKey of 5,5-bis(4-butoxyphenyl)-9-chloro-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-ol?
The InChIKey is OIXBUTOZDPAMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41ClF6O5/c1-6-8-20-55-28-14-10-25(11-15-28)43(26-12-16-29(17-13-26)56-21-9-7-2)19-18-30-38-35(31-24-34(53)41(54-5)39(46)36(31)40(30)57-43)32-22-27(44(47,48)49)23-33(45(50,51)52)37(32)42(38,3)4/h10-19,22-24,53H,6-9,20-21H2,1-5H3.
What are the key properties of 5,5-bis(4-butoxyphenyl)-9-chloro-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-ol?
5,5-bis(4-butoxyphenyl)-9-chloro-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-ol has a molecular weight of 811.26 g/mol, XLogP of 13.26, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(4-butoxyphenyl)-9-chloro-10-methoxy-21,21-dimethyl-17,19-bis(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-ol is sourced from PubChem (CID 88536960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).