10-methoxy-21,21-dimethyl-4-phenyl-4-[3-(trifluoromethyl)phenyl]-3-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8(13),9,11,15,17,19-nonaene

C36H27F3O2 — CID 69311711

IUPAC10-methoxy-21,21-dimethyl-4-phenyl-4-[3-(trifluoromethyl)phenyl]-3-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8(13),9,11,15,17,19-nonaene
SMILESCOc1ccc2c3c(c4c(c2c1)C=CC(c1ccccc1)(c1cccc(C(F)(F)F)c1)O4)C(C)(C)c1ccccc1-3
InChIInChI=1S/C36H27F3O2/c1-34(2)30-15-8-7-14-28(30)31-26-17-16-25(40-3)21-29(26)27-18-19-35(41-33(27)32(31)34,22-10-5-4-6-11-22)23-12-9-13-24(20-23)36(37,38)39/h4-21H,1-3H3
InChIKeyAILVWSZPTPMNGJ-UHFFFAOYSA-N
MW548.60 g/mol
LogP9.52
Rot. Bonds3

About 10-methoxy-21,21-dimethyl-4-phenyl-4-[3-(trifluoromethyl)phenyl]-3-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8(13),9,11,15,17,19-nonaene

10-methoxy-21,21-dimethyl-4-phenyl-4-[3-(trifluoromethyl)phenyl]-3-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8(13),9,11,15,17,19-nonaene (PubChem CID 69311711) has the molecular formula C36H27F3O2 and a molecular weight of 548.60 g/mol. Its IUPAC name is 10-methoxy-21,21-dimethyl-4-phenyl-4-[3-(trifluoromethyl)phenyl]-3-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8(13),9,11,15,17,19-nonaene.

Molecular Properties

Compound Name10-methoxy-21,21-dimethyl-4-phenyl-4-[3-(trifluoromethyl)phenyl]-3-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8(13),9,11,15,17,19-nonaene
PubChem CID69311711
Molecular FormulaC36H27F3O2
Molecular Weight548.60 g/mol
Exact Mass548.20
IUPAC Name10-methoxy-21,21-dimethyl-4-phenyl-4-[3-(trifluoromethyl)phenyl]-3-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8(13),9,11,15,17,19-nonaene
SMILESCOc1ccc2c3c(c4c(c2c1)C=CC(c1ccccc1)(c1cccc(C(F)(F)F)c1)O4)C(C)(C)c1ccccc1-3
InChIInChI=1S/C36H27F3O2/c1-34(2)30-15-8-7-14-28(30)31-26-17-16-25(40-3)21-29(26)27-18-19-35(41-33(27)32(31)34,22-10-5-4-6-11-22)23-12-9-13-24(20-23)36(37,38)39/h4-21H,1-3H3
InChIKeyAILVWSZPTPMNGJ-UHFFFAOYSA-N
XLogP9.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.60
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 10-methoxy-21,21-dimethyl-4-phenyl-4-[3-(trifluoromethyl)phenyl]-3-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8(13),9,11,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-methoxy-21,21-dimethyl-4-phenyl-4-[3-(trifluoromethyl)phenyl]-3-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8(13),9,11,15,17,19-nonaene?
The IUPAC name of 10-methoxy-21,21-dimethyl-4-phenyl-4-[3-(trifluoromethyl)phenyl]-3-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8(13),9,11,15,17,19-nonaene (CID 69311711) is 10-methoxy-21,21-dimethyl-4-phenyl-4-[3-(trifluoromethyl)phenyl]-3-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8(13),9,11,15,17,19-nonaene.
What is the SMILES notation for 10-methoxy-21,21-dimethyl-4-phenyl-4-[3-(trifluoromethyl)phenyl]-3-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8(13),9,11,15,17,19-nonaene?
The canonical SMILES for 10-methoxy-21,21-dimethyl-4-phenyl-4-[3-(trifluoromethyl)phenyl]-3-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8(13),9,11,15,17,19-nonaene is COc1ccc2c3c(c4c(c2c1)C=CC(c1ccccc1)(c1cccc(C(F)(F)F)c1)O4)C(C)(C)c1ccccc1-3.
What is the InChIKey of 10-methoxy-21,21-dimethyl-4-phenyl-4-[3-(trifluoromethyl)phenyl]-3-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8(13),9,11,15,17,19-nonaene?
The InChIKey is AILVWSZPTPMNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27F3O2/c1-34(2)30-15-8-7-14-28(30)31-26-17-16-25(40-3)21-29(26)27-18-19-35(41-33(27)32(31)34,22-10-5-4-6-11-22)23-12-9-13-24(20-23)36(37,38)39/h4-21H,1-3H3.
What are the key properties of 10-methoxy-21,21-dimethyl-4-phenyl-4-[3-(trifluoromethyl)phenyl]-3-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8(13),9,11,15,17,19-nonaene?
10-methoxy-21,21-dimethyl-4-phenyl-4-[3-(trifluoromethyl)phenyl]-3-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8(13),9,11,15,17,19-nonaene has a molecular weight of 548.60 g/mol, XLogP of 9.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-21,21-dimethyl-4-phenyl-4-[3-(trifluoromethyl)phenyl]-3-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),5,8(13),9,11,15,17,19-nonaene is sourced from PubChem (CID 69311711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).