5-(4-butoxyphenyl)-9,11-difluoro-18-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-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

C40H36F2O4 — CID 67972866

IUPAC5-(4-butoxyphenyl)-9,11-difluoro-18-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-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
SMILESCCCCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc(F)cc(F)c5c3O2)-c2ccc(OC)cc2C4(C)C)cc1
InChIInChI=1S/C40H36F2O4/c1-6-7-20-45-28-14-10-25(11-15-28)40(24-8-12-27(43-4)13-9-24)19-18-31-37-35(30-17-16-29(44-5)23-33(30)39(37,2)3)32-21-26(41)22-34(42)36(32)38(31)46-40/h8-19,21-23H,6-7,20H2,1-5H3
InChIKeyAIRDVZKEPDYRNJ-UHFFFAOYSA-N
MW618.72 g/mol
LogP9.97
Rot. Bonds8

About 5-(4-butoxyphenyl)-9,11-difluoro-18-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-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

5-(4-butoxyphenyl)-9,11-difluoro-18-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-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 67972866) has the molecular formula C40H36F2O4 and a molecular weight of 618.72 g/mol. Its IUPAC name is 5-(4-butoxyphenyl)-9,11-difluoro-18-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-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 Name5-(4-butoxyphenyl)-9,11-difluoro-18-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-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 CID67972866
Molecular FormulaC40H36F2O4
Molecular Weight618.72 g/mol
Exact Mass618.26
IUPAC Name5-(4-butoxyphenyl)-9,11-difluoro-18-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-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
SMILESCCCCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc(F)cc(F)c5c3O2)-c2ccc(OC)cc2C4(C)C)cc1
InChIInChI=1S/C40H36F2O4/c1-6-7-20-45-28-14-10-25(11-15-28)40(24-8-12-27(43-4)13-9-24)19-18-31-37-35(30-17-16-29(44-5)23-33(30)39(37,2)3)32-21-26(41)22-34(42)36(32)38(31)46-40/h8-19,21-23H,6-7,20H2,1-5H3
InChIKeyAIRDVZKEPDYRNJ-UHFFFAOYSA-N
XLogP9.97
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.72
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(4-butoxyphenyl)-9,11-difluoro-18-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-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 5-(4-butoxyphenyl)-9,11-difluoro-18-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-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 5-(4-butoxyphenyl)-9,11-difluoro-18-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-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 67972866) is 5-(4-butoxyphenyl)-9,11-difluoro-18-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-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 5-(4-butoxyphenyl)-9,11-difluoro-18-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-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 5-(4-butoxyphenyl)-9,11-difluoro-18-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-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 CCCCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc(F)cc(F)c5c3O2)-c2ccc(OC)cc2C4(C)C)cc1.
What is the InChIKey of 5-(4-butoxyphenyl)-9,11-difluoro-18-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-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 AIRDVZKEPDYRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36F2O4/c1-6-7-20-45-28-14-10-25(11-15-28)40(24-8-12-27(43-4)13-9-24)19-18-31-37-35(30-17-16-29(44-5)23-33(30)39(37,2)3)32-21-26(41)22-34(42)36(32)38(31)46-40/h8-19,21-23H,6-7,20H2,1-5H3.
What are the key properties of 5-(4-butoxyphenyl)-9,11-difluoro-18-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-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?
5-(4-butoxyphenyl)-9,11-difluoro-18-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-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 618.72 g/mol, XLogP of 9.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butoxyphenyl)-9,11-difluoro-18-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-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 67972866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).