11-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-[2-(trifluoromethyl)phenyl]-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

C44H35F3O4 — CID 68746907

IUPAC11-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-[2-(trifluoromethyl)phenyl]-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(OC)cc3)C=Cc3c4c(c5cc(OC)ccc5c3O2)-c2ccc(-c3ccccc3C(F)(F)F)cc2C4(C)C)cc1
InChIInChI=1S/C44H35F3O4/c1-42(2)38-24-26(32-8-6-7-9-37(32)44(45,46)47)10-20-34(38)39-36-25-31(50-5)19-21-33(36)41-35(40(39)42)22-23-43(51-41,27-11-15-29(48-3)16-12-27)28-13-17-30(49-4)18-14-28/h6-25H,1-5H3
InChIKeyHRZKUXLRQQTPTQ-UHFFFAOYSA-N
MW684.75 g/mol
LogP11.21
Rot. Bonds6

About 11-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-[2-(trifluoromethyl)phenyl]-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

11-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-[2-(trifluoromethyl)phenyl]-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 68746907) has the molecular formula C44H35F3O4 and a molecular weight of 684.75 g/mol. Its IUPAC name is 11-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-[2-(trifluoromethyl)phenyl]-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 Name11-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-[2-(trifluoromethyl)phenyl]-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 CID68746907
Molecular FormulaC44H35F3O4
Molecular Weight684.75 g/mol
Exact Mass684.25
IUPAC Name11-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-[2-(trifluoromethyl)phenyl]-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(OC)cc3)C=Cc3c4c(c5cc(OC)ccc5c3O2)-c2ccc(-c3ccccc3C(F)(F)F)cc2C4(C)C)cc1
InChIInChI=1S/C44H35F3O4/c1-42(2)38-24-26(32-8-6-7-9-37(32)44(45,46)47)10-20-34(38)39-36-25-31(50-5)19-21-33(36)41-35(40(39)42)22-23-43(51-41,27-11-15-29(48-3)16-12-27)28-13-17-30(49-4)18-14-28/h6-25H,1-5H3
InChIKeyHRZKUXLRQQTPTQ-UHFFFAOYSA-N
XLogP11.21
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.75
LogP ≤ 511.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 11-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-[2-(trifluoromethyl)phenyl]-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 11-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-[2-(trifluoromethyl)phenyl]-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 11-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-[2-(trifluoromethyl)phenyl]-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 68746907) is 11-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-[2-(trifluoromethyl)phenyl]-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 11-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-[2-(trifluoromethyl)phenyl]-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 11-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-[2-(trifluoromethyl)phenyl]-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(OC)cc3)C=Cc3c4c(c5cc(OC)ccc5c3O2)-c2ccc(-c3ccccc3C(F)(F)F)cc2C4(C)C)cc1.
What is the InChIKey of 11-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-[2-(trifluoromethyl)phenyl]-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 HRZKUXLRQQTPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35F3O4/c1-42(2)38-24-26(32-8-6-7-9-37(32)44(45,46)47)10-20-34(38)39-36-25-31(50-5)19-21-33(36)41-35(40(39)42)22-23-43(51-41,27-11-15-29(48-3)16-12-27)28-13-17-30(49-4)18-14-28/h6-25H,1-5H3.
What are the key properties of 11-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-[2-(trifluoromethyl)phenyl]-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?
11-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-[2-(trifluoromethyl)phenyl]-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 684.75 g/mol, XLogP of 11.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-[2-(trifluoromethyl)phenyl]-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 68746907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).