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-nonaene-17-carboxylic acid

C40H32F4O4 — CID 67687616

IUPAC5-(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-nonaene-17-carboxylic acid
SMILESCCCCOc1ccc(C2(c3ccc(F)cc3)C=Cc3c4c(c5ccc(C(F)(F)F)cc5c3O2)-c2cc(C(=O)O)ccc2C4(C)C)cc1
InChIInChI=1S/C40H32F4O4/c1-4-5-20-47-28-14-9-25(10-15-28)39(24-7-12-27(41)13-8-24)19-18-30-35-34(32-21-23(37(45)46)6-17-33(32)38(35,2)3)29-16-11-26(40(42,43)44)22-31(29)36(30)48-39/h6-19,21-22H,4-5,20H2,1-3H3,(H,45,46)
InChIKeyIYPCYFATEMDPLS-UHFFFAOYSA-N
MW652.68 g/mol
LogP10.53
Rot. Bonds7

About 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-nonaene-17-carboxylic acid

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-nonaene-17-carboxylic acid (PubChem CID 67687616) has the molecular formula C40H32F4O4 and a molecular weight of 652.68 g/mol. Its IUPAC name is 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-nonaene-17-carboxylic acid.

Molecular Properties

Compound Name5-(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-nonaene-17-carboxylic acid
PubChem CID67687616
Molecular FormulaC40H32F4O4
Molecular Weight652.68 g/mol
Exact Mass652.22
IUPAC Name5-(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-nonaene-17-carboxylic acid
SMILESCCCCOc1ccc(C2(c3ccc(F)cc3)C=Cc3c4c(c5ccc(C(F)(F)F)cc5c3O2)-c2cc(C(=O)O)ccc2C4(C)C)cc1
InChIInChI=1S/C40H32F4O4/c1-4-5-20-47-28-14-9-25(10-15-28)39(24-7-12-27(41)13-8-24)19-18-30-35-34(32-21-23(37(45)46)6-17-33(32)38(35,2)3)29-16-11-26(40(42,43)44)22-31(29)36(30)48-39/h6-19,21-22H,4-5,20H2,1-3H3,(H,45,46)
InChIKeyIYPCYFATEMDPLS-UHFFFAOYSA-N
XLogP10.53
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.68
LogP ≤ 510.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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-nonaene-17-carboxylic acid 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 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-nonaene-17-carboxylic acid?
The IUPAC name of 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-nonaene-17-carboxylic acid (CID 67687616) is 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-nonaene-17-carboxylic acid.
What is the SMILES notation for 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-nonaene-17-carboxylic acid?
The canonical SMILES for 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-nonaene-17-carboxylic acid is CCCCOc1ccc(C2(c3ccc(F)cc3)C=Cc3c4c(c5ccc(C(F)(F)F)cc5c3O2)-c2cc(C(=O)O)ccc2C4(C)C)cc1.
What is the InChIKey of 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-nonaene-17-carboxylic acid?
The InChIKey is IYPCYFATEMDPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32F4O4/c1-4-5-20-47-28-14-9-25(10-15-28)39(24-7-12-27(41)13-8-24)19-18-30-35-34(32-21-23(37(45)46)6-17-33(32)38(35,2)3)29-16-11-26(40(42,43)44)22-31(29)36(30)48-39/h6-19,21-22H,4-5,20H2,1-3H3,(H,45,46).
What are the key properties of 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-nonaene-17-carboxylic acid?
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-nonaene-17-carboxylic acid has a molecular weight of 652.68 g/mol, XLogP of 10.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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-nonaene-17-carboxylic acid is sourced from PubChem (CID 67687616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).