2-[5-(4-butoxyphenyl)-10,11-dimethoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-18-yl]-3-(trifluoromethyl)pyridine

C47H42F3NO5 — CID 66935310

IUPAC2-[5-(4-butoxyphenyl)-10,11-dimethoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-18-yl]-3-(trifluoromethyl)pyridine
SMILESCCCCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc(OC)c(OC)cc5c3O2)-c2ccc(-c3ncccc3C(F)(F)F)cc2C4(C)C)cc1
InChIInChI=1S/C47H42F3NO5/c1-7-8-24-55-32-18-14-30(15-19-32)46(29-12-16-31(52-4)17-13-29)22-21-34-42-41(35-26-39(53-5)40(54-6)27-36(35)44(34)56-46)33-20-11-28(25-38(33)45(42,2)3)43-37(47(48,49)50)10-9-23-51-43/h9-23,25-27H,7-8,24H2,1-6H3
InChIKeyNKRAIHCCGCNKMQ-UHFFFAOYSA-N
MW757.85 g/mol
LogP11.78
Rot. Bonds10

About 2-[5-(4-butoxyphenyl)-10,11-dimethoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-18-yl]-3-(trifluoromethyl)pyridine

2-[5-(4-butoxyphenyl)-10,11-dimethoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-18-yl]-3-(trifluoromethyl)pyridine (PubChem CID 66935310) has the molecular formula C47H42F3NO5 and a molecular weight of 757.85 g/mol. Its IUPAC name is 2-[5-(4-butoxyphenyl)-10,11-dimethoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-18-yl]-3-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[5-(4-butoxyphenyl)-10,11-dimethoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-18-yl]-3-(trifluoromethyl)pyridine
PubChem CID66935310
Molecular FormulaC47H42F3NO5
Molecular Weight757.85 g/mol
Exact Mass757.30
IUPAC Name2-[5-(4-butoxyphenyl)-10,11-dimethoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-18-yl]-3-(trifluoromethyl)pyridine
SMILESCCCCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc(OC)c(OC)cc5c3O2)-c2ccc(-c3ncccc3C(F)(F)F)cc2C4(C)C)cc1
InChIInChI=1S/C47H42F3NO5/c1-7-8-24-55-32-18-14-30(15-19-32)46(29-12-16-31(52-4)17-13-29)22-21-34-42-41(35-26-39(53-5)40(54-6)27-36(35)44(34)56-46)33-20-11-28(25-38(33)45(42,2)3)43-37(47(48,49)50)10-9-23-51-43/h9-23,25-27H,7-8,24H2,1-6H3
InChIKeyNKRAIHCCGCNKMQ-UHFFFAOYSA-N
XLogP11.78
TPSA59.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.85
LogP ≤ 511.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[5-(4-butoxyphenyl)-10,11-dimethoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-18-yl]-3-(trifluoromethyl)pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-butoxyphenyl)-10,11-dimethoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-18-yl]-3-(trifluoromethyl)pyridine?
The IUPAC name of 2-[5-(4-butoxyphenyl)-10,11-dimethoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-18-yl]-3-(trifluoromethyl)pyridine (CID 66935310) is 2-[5-(4-butoxyphenyl)-10,11-dimethoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-18-yl]-3-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[5-(4-butoxyphenyl)-10,11-dimethoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-18-yl]-3-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[5-(4-butoxyphenyl)-10,11-dimethoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-18-yl]-3-(trifluoromethyl)pyridine is CCCCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc(OC)c(OC)cc5c3O2)-c2ccc(-c3ncccc3C(F)(F)F)cc2C4(C)C)cc1.
What is the InChIKey of 2-[5-(4-butoxyphenyl)-10,11-dimethoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-18-yl]-3-(trifluoromethyl)pyridine?
The InChIKey is NKRAIHCCGCNKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H42F3NO5/c1-7-8-24-55-32-18-14-30(15-19-32)46(29-12-16-31(52-4)17-13-29)22-21-34-42-41(35-26-39(53-5)40(54-6)27-36(35)44(34)56-46)33-20-11-28(25-38(33)45(42,2)3)43-37(47(48,49)50)10-9-23-51-43/h9-23,25-27H,7-8,24H2,1-6H3.
What are the key properties of 2-[5-(4-butoxyphenyl)-10,11-dimethoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-18-yl]-3-(trifluoromethyl)pyridine?
2-[5-(4-butoxyphenyl)-10,11-dimethoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-18-yl]-3-(trifluoromethyl)pyridine has a molecular weight of 757.85 g/mol, XLogP of 11.78, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-butoxyphenyl)-10,11-dimethoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-18-yl]-3-(trifluoromethyl)pyridine is sourced from PubChem (CID 66935310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).