17-bromo-21-butyl-9,11-difluoro-5,5-bis(4-methoxyphenyl)-21-methyl-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

C39H33BrF2O3 — CID 58299229

IUPAC17-bromo-21-butyl-9,11-difluoro-5,5-bis(4-methoxyphenyl)-21-methyl-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
SMILESCCCCC1(C)c2ccc(Br)cc2-c2c1c1c(c3c(F)cc(F)cc23)OC(c2ccc(OC)cc2)(c2ccc(OC)cc2)C=C1
InChIInChI=1S/C39H33BrF2O3/c1-5-6-18-38(2)32-16-11-25(40)20-30(32)34-31-21-26(41)22-33(42)35(31)37-29(36(34)38)17-19-39(45-37,23-7-12-27(43-3)13-8-23)24-9-14-28(44-4)15-10-24/h7-17,19-22H,5-6,18H2,1-4H3
InChIKeyGJVBMSDQFSMBEV-UHFFFAOYSA-N
MW667.59 g/mol
LogP10.72
Rot. Bonds7

About 17-bromo-21-butyl-9,11-difluoro-5,5-bis(4-methoxyphenyl)-21-methyl-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-bromo-21-butyl-9,11-difluoro-5,5-bis(4-methoxyphenyl)-21-methyl-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 58299229) has the molecular formula C39H33BrF2O3 and a molecular weight of 667.59 g/mol. Its IUPAC name is 17-bromo-21-butyl-9,11-difluoro-5,5-bis(4-methoxyphenyl)-21-methyl-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 Name17-bromo-21-butyl-9,11-difluoro-5,5-bis(4-methoxyphenyl)-21-methyl-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 CID58299229
Molecular FormulaC39H33BrF2O3
Molecular Weight667.59 g/mol
Exact Mass666.16
IUPAC Name17-bromo-21-butyl-9,11-difluoro-5,5-bis(4-methoxyphenyl)-21-methyl-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
SMILESCCCCC1(C)c2ccc(Br)cc2-c2c1c1c(c3c(F)cc(F)cc23)OC(c2ccc(OC)cc2)(c2ccc(OC)cc2)C=C1
InChIInChI=1S/C39H33BrF2O3/c1-5-6-18-38(2)32-16-11-25(40)20-30(32)34-31-21-26(41)22-33(42)35(31)37-29(36(34)38)17-19-39(45-37,23-7-12-27(43-3)13-8-23)24-9-14-28(44-4)15-10-24/h7-17,19-22H,5-6,18H2,1-4H3
InChIKeyGJVBMSDQFSMBEV-UHFFFAOYSA-N
XLogP10.72
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.59
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 17-bromo-21-butyl-9,11-difluoro-5,5-bis(4-methoxyphenyl)-21-methyl-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 17-bromo-21-butyl-9,11-difluoro-5,5-bis(4-methoxyphenyl)-21-methyl-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 17-bromo-21-butyl-9,11-difluoro-5,5-bis(4-methoxyphenyl)-21-methyl-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 58299229) is 17-bromo-21-butyl-9,11-difluoro-5,5-bis(4-methoxyphenyl)-21-methyl-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 17-bromo-21-butyl-9,11-difluoro-5,5-bis(4-methoxyphenyl)-21-methyl-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 17-bromo-21-butyl-9,11-difluoro-5,5-bis(4-methoxyphenyl)-21-methyl-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 CCCCC1(C)c2ccc(Br)cc2-c2c1c1c(c3c(F)cc(F)cc23)OC(c2ccc(OC)cc2)(c2ccc(OC)cc2)C=C1.
What is the InChIKey of 17-bromo-21-butyl-9,11-difluoro-5,5-bis(4-methoxyphenyl)-21-methyl-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 GJVBMSDQFSMBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33BrF2O3/c1-5-6-18-38(2)32-16-11-25(40)20-30(32)34-31-21-26(41)22-33(42)35(31)37-29(36(34)38)17-19-39(45-37,23-7-12-27(43-3)13-8-23)24-9-14-28(44-4)15-10-24/h7-17,19-22H,5-6,18H2,1-4H3.
What are the key properties of 17-bromo-21-butyl-9,11-difluoro-5,5-bis(4-methoxyphenyl)-21-methyl-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-bromo-21-butyl-9,11-difluoro-5,5-bis(4-methoxyphenyl)-21-methyl-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 667.59 g/mol, XLogP of 10.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-bromo-21-butyl-9,11-difluoro-5,5-bis(4-methoxyphenyl)-21-methyl-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 58299229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).