1-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-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-nonaen-17-yl]ethanone

C41H34F4O3 — CID 67688700

IUPAC1-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-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-nonaen-17-yl]ethanone
SMILESCCCCOc1ccc(C2(c3ccc(F)cc3)C=Cc3c4c(c5ccc(C(F)(F)F)cc5c3O2)-c2cc(C(C)=O)ccc2C4(C)C)cc1
InChIInChI=1S/C41H34F4O3/c1-5-6-21-47-30-15-10-27(11-16-30)40(26-8-13-29(42)14-9-26)20-19-32-37-36(34-22-25(24(2)46)7-18-35(34)39(37,3)4)31-17-12-28(41(43,44)45)23-33(31)38(32)48-40/h7-20,22-23H,5-6,21H2,1-4H3
InChIKeyVMLXUCUTBABROZ-UHFFFAOYSA-N
MW650.71 g/mol
LogP11.03
Rot. Bonds7

About 1-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-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-nonaen-17-yl]ethanone

1-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-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-nonaen-17-yl]ethanone (PubChem CID 67688700) has the molecular formula C41H34F4O3 and a molecular weight of 650.71 g/mol. Its IUPAC name is 1-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-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-nonaen-17-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-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-nonaen-17-yl]ethanone
PubChem CID67688700
Molecular FormulaC41H34F4O3
Molecular Weight650.71 g/mol
Exact Mass650.24
IUPAC Name1-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-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-nonaen-17-yl]ethanone
SMILESCCCCOc1ccc(C2(c3ccc(F)cc3)C=Cc3c4c(c5ccc(C(F)(F)F)cc5c3O2)-c2cc(C(C)=O)ccc2C4(C)C)cc1
InChIInChI=1S/C41H34F4O3/c1-5-6-21-47-30-15-10-27(11-16-30)40(26-8-13-29(42)14-9-26)20-19-32-37-36(34-22-25(24(2)46)7-18-35(34)39(37,3)4)31-17-12-28(41(43,44)45)23-33(31)38(32)48-40/h7-20,22-23H,5-6,21H2,1-4H3
InChIKeyVMLXUCUTBABROZ-UHFFFAOYSA-N
XLogP11.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.71
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-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-nonaen-17-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-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-nonaen-17-yl]ethanone?
The IUPAC name of 1-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-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-nonaen-17-yl]ethanone (CID 67688700) is 1-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-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-nonaen-17-yl]ethanone.
What is the SMILES notation for 1-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-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-nonaen-17-yl]ethanone?
The canonical SMILES for 1-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-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-nonaen-17-yl]ethanone is CCCCOc1ccc(C2(c3ccc(F)cc3)C=Cc3c4c(c5ccc(C(F)(F)F)cc5c3O2)-c2cc(C(C)=O)ccc2C4(C)C)cc1.
What is the InChIKey of 1-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-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-nonaen-17-yl]ethanone?
The InChIKey is VMLXUCUTBABROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34F4O3/c1-5-6-21-47-30-15-10-27(11-16-30)40(26-8-13-29(42)14-9-26)20-19-32-37-36(34-22-25(24(2)46)7-18-35(34)39(37,3)4)31-17-12-28(41(43,44)45)23-33(31)38(32)48-40/h7-20,22-23H,5-6,21H2,1-4H3.
What are the key properties of 1-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-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-nonaen-17-yl]ethanone?
1-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-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-nonaen-17-yl]ethanone has a molecular weight of 650.71 g/mol, XLogP of 11.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-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-nonaen-17-yl]ethanone is sourced from PubChem (CID 67688700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).