10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-[4-(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 68750108

IUPAC10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-[4-(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(c5ccc(OC)cc5c3O2)-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2C4(C)C)cc1
InChIInChI=1S/C44H35F3O4/c1-42(2)38-24-27(26-6-9-30(10-7-26)44(45,46)47)8-20-35(38)39-34-21-19-33(50-5)25-37(34)41-36(40(39)42)22-23-43(51-41,28-11-15-31(48-3)16-12-28)29-13-17-32(49-4)18-14-29/h6-25H,1-5H3
InChIKeyNCQGDHBVFDXDCQ-UHFFFAOYSA-N
MW684.75 g/mol
LogP11.21
Rot. Bonds6

About 10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-[4-(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

10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-[4-(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 68750108) has the molecular formula C44H35F3O4 and a molecular weight of 684.75 g/mol. Its IUPAC name is 10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-[4-(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 Name10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-[4-(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 CID68750108
Molecular FormulaC44H35F3O4
Molecular Weight684.75 g/mol
Exact Mass684.25
IUPAC Name10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-[4-(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(c5ccc(OC)cc5c3O2)-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2C4(C)C)cc1
InChIInChI=1S/C44H35F3O4/c1-42(2)38-24-27(26-6-9-30(10-7-26)44(45,46)47)8-20-35(38)39-34-21-19-33(50-5)25-37(34)41-36(40(39)42)22-23-43(51-41,28-11-15-31(48-3)16-12-28)29-13-17-32(49-4)18-14-29/h6-25H,1-5H3
InChIKeyNCQGDHBVFDXDCQ-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 10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-[4-(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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-[4-(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 10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-[4-(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 68750108) is 10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-[4-(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 10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-[4-(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 10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-[4-(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(c5ccc(OC)cc5c3O2)-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2C4(C)C)cc1.
What is the InChIKey of 10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-[4-(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 NCQGDHBVFDXDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35F3O4/c1-42(2)38-24-27(26-6-9-30(10-7-26)44(45,46)47)8-20-35(38)39-34-21-19-33(50-5)25-37(34)41-36(40(39)42)22-23-43(51-41,28-11-15-31(48-3)16-12-28)29-13-17-32(49-4)18-14-29/h6-25H,1-5H3.
What are the key properties of 10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-[4-(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?
10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-[4-(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 10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-[4-(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 68750108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).