5-(4-butoxyphenyl)-9,11-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-18-(5-methylthiophen-2-yl)-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

C44H38F2O3S — CID 67975217

IUPAC5-(4-butoxyphenyl)-9,11-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-18-(5-methylthiophen-2-yl)-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(-c3ccc(C)s3)cc2C4(C)C)cc1
InChIInChI=1S/C44H38F2O3S/c1-6-7-22-48-32-16-12-29(13-17-32)44(28-10-14-31(47-5)15-11-28)21-20-34-41-39(35-24-30(45)25-37(46)40(35)42(34)49-44)33-18-9-27(23-36(33)43(41,3)4)38-19-8-26(2)50-38/h8-21,23-25H,6-7,22H2,1-5H3
InChIKeyUNUSTZTYFJPOAO-UHFFFAOYSA-N
MW684.85 g/mol
LogP12.00
Rot. Bonds8

About 5-(4-butoxyphenyl)-9,11-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-18-(5-methylthiophen-2-yl)-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-5-(4-methoxyphenyl)-21,21-dimethyl-18-(5-methylthiophen-2-yl)-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 67975217) has the molecular formula C44H38F2O3S and a molecular weight of 684.85 g/mol. Its IUPAC name is 5-(4-butoxyphenyl)-9,11-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-18-(5-methylthiophen-2-yl)-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-5-(4-methoxyphenyl)-21,21-dimethyl-18-(5-methylthiophen-2-yl)-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 CID67975217
Molecular FormulaC44H38F2O3S
Molecular Weight684.85 g/mol
Exact Mass684.25
IUPAC Name5-(4-butoxyphenyl)-9,11-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-18-(5-methylthiophen-2-yl)-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(-c3ccc(C)s3)cc2C4(C)C)cc1
InChIInChI=1S/C44H38F2O3S/c1-6-7-22-48-32-16-12-29(13-17-32)44(28-10-14-31(47-5)15-11-28)21-20-34-41-39(35-24-30(45)25-37(46)40(35)42(34)49-44)33-18-9-27(23-36(33)43(41,3)4)38-19-8-26(2)50-38/h8-21,23-25H,6-7,22H2,1-5H3
InChIKeyUNUSTZTYFJPOAO-UHFFFAOYSA-N
XLogP12.00
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.85
LogP ≤ 512.00
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-5-(4-methoxyphenyl)-21,21-dimethyl-18-(5-methylthiophen-2-yl)-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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-butoxyphenyl)-9,11-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-18-(5-methylthiophen-2-yl)-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-5-(4-methoxyphenyl)-21,21-dimethyl-18-(5-methylthiophen-2-yl)-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 67975217) is 5-(4-butoxyphenyl)-9,11-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-18-(5-methylthiophen-2-yl)-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-5-(4-methoxyphenyl)-21,21-dimethyl-18-(5-methylthiophen-2-yl)-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-5-(4-methoxyphenyl)-21,21-dimethyl-18-(5-methylthiophen-2-yl)-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(-c3ccc(C)s3)cc2C4(C)C)cc1.
What is the InChIKey of 5-(4-butoxyphenyl)-9,11-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-18-(5-methylthiophen-2-yl)-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 UNUSTZTYFJPOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38F2O3S/c1-6-7-22-48-32-16-12-29(13-17-32)44(28-10-14-31(47-5)15-11-28)21-20-34-41-39(35-24-30(45)25-37(46)40(35)42(34)49-44)33-18-9-27(23-36(33)43(41,3)4)38-19-8-26(2)50-38/h8-21,23-25H,6-7,22H2,1-5H3.
What are the key properties of 5-(4-butoxyphenyl)-9,11-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-18-(5-methylthiophen-2-yl)-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-5-(4-methoxyphenyl)-21,21-dimethyl-18-(5-methylthiophen-2-yl)-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 684.85 g/mol, XLogP of 12.00, 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-5-(4-methoxyphenyl)-21,21-dimethyl-18-(5-methylthiophen-2-yl)-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 67975217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).