11-bromo-5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-18-(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

C40H34BrF3O3 — CID 142468694

IUPAC11-bromo-5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-18-(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
SMILESCCCCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc(Br)ccc5c3O2)-c2ccc(C(F)(F)F)cc2C4(C)C)cc1
InChIInChI=1S/C40H34BrF3O3/c1-5-6-21-46-29-15-9-25(10-16-29)39(24-7-13-28(45-4)14-8-24)20-19-32-36-35(33-23-27(41)12-18-30(33)37(32)47-39)31-17-11-26(40(42,43)44)22-34(31)38(36,2)3/h7-20,22-23H,5-6,21H2,1-4H3
InChIKeyPYGQCHXYFJECPK-UHFFFAOYSA-N
MW699.61 g/mol
LogP11.46
Rot. Bonds7

About 11-bromo-5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-18-(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

11-bromo-5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-18-(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 (PubChem CID 142468694) has the molecular formula C40H34BrF3O3 and a molecular weight of 699.61 g/mol. Its IUPAC name is 11-bromo-5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-18-(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.

Molecular Properties

Compound Name11-bromo-5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-18-(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
PubChem CID142468694
Molecular FormulaC40H34BrF3O3
Molecular Weight699.61 g/mol
Exact Mass698.16
IUPAC Name11-bromo-5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-18-(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
SMILESCCCCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc(Br)ccc5c3O2)-c2ccc(C(F)(F)F)cc2C4(C)C)cc1
InChIInChI=1S/C40H34BrF3O3/c1-5-6-21-46-29-15-9-25(10-16-29)39(24-7-13-28(45-4)14-8-24)20-19-32-36-35(33-23-27(41)12-18-30(33)37(32)47-39)31-17-11-26(40(42,43)44)22-34(31)38(36,2)3/h7-20,22-23H,5-6,21H2,1-4H3
InChIKeyPYGQCHXYFJECPK-UHFFFAOYSA-N
XLogP11.46
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.61
LogP ≤ 511.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 11-bromo-5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-18-(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 with MolForge

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Related Compounds

N-[4-[5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-18-(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-11-yl]phenyl]formamide
CID 175611485
10,11-dimethoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 59720333
2-[4-[11-(diethylamino)-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-18-(trifluoromethyl)-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-5-yl]phenoxy]ethanol
CID 67171940
5-(4-butoxyphenyl)-10-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),9,11,15,17,19-nonaene
CID 90343313
N-[5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-18,21,21-trimethyl-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-11-yl]benzamide
CID 158610740
17,19-dibromo-5-(4-methoxyphenyl)-21,21-dimethyl-5-phenyl-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
CID 67971675
tritert-butyl 2-[4-[10,18-difluoro-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-nonaen-5-yl]phenoxy]ethyl silicate
CID 168851862
[14-(4-butoxyphenyl)-14-(4-methoxyphenyl)-9,9-dimethyl-6-(trifluoromethyl)-15-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3(8),4,6,11(16),12,18(23),19,21,24-undecaen-22-yl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
CID 142468680
tritert-butyl 2-[4-[18-hydroxy-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-5-yl]phenoxy]ethyl silicate
CID 174089127
18-fluoro-5-(4-methoxyphenyl)-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 168851647
5-(4-methoxyphenyl)-18,21,21-trimethyl-5-phenanthren-3-yl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 170015424
10,18-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-5-[4-(4-phenylphenyl)phenyl]-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 168851603

Frequently Asked Questions

What is the IUPAC name of 11-bromo-5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-18-(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?
The IUPAC name of 11-bromo-5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-18-(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 (CID 142468694) is 11-bromo-5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-18-(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.
What is the SMILES notation for 11-bromo-5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-18-(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?
The canonical SMILES for 11-bromo-5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-18-(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 is CCCCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc(Br)ccc5c3O2)-c2ccc(C(F)(F)F)cc2C4(C)C)cc1.
What is the InChIKey of 11-bromo-5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-18-(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?
The InChIKey is PYGQCHXYFJECPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34BrF3O3/c1-5-6-21-46-29-15-9-25(10-16-29)39(24-7-13-28(45-4)14-8-24)20-19-32-36-35(33-23-27(41)12-18-30(33)37(32)47-39)31-17-11-26(40(42,43)44)22-34(31)38(36,2)3/h7-20,22-23H,5-6,21H2,1-4H3.
What are the key properties of 11-bromo-5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-18-(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?
11-bromo-5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-18-(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 has a molecular weight of 699.61 g/mol, XLogP of 11.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromo-5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-18-(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 is sourced from PubChem (CID 142468694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).