17-bromo-21-butyl-10-fluoro-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

C39H34BrFO3 — CID 58299238

IUPAC17-bromo-21-butyl-10-fluoro-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(c3cc(F)ccc23)OC(c2ccc(OC)cc2)(c2ccc(OC)cc2)C=C1
InChIInChI=1S/C39H34BrFO3/c1-5-6-20-38(2)34-18-11-26(40)22-33(34)35-30-17-12-27(41)23-32(30)37-31(36(35)38)19-21-39(44-37,24-7-13-28(42-3)14-8-24)25-9-15-29(43-4)16-10-25/h7-19,21-23H,5-6,20H2,1-4H3
InChIKeyKUBHQTNBEAESLP-UHFFFAOYSA-N
MW649.60 g/mol
LogP10.58
Rot. Bonds7

About 17-bromo-21-butyl-10-fluoro-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-10-fluoro-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 58299238) has the molecular formula C39H34BrFO3 and a molecular weight of 649.60 g/mol. Its IUPAC name is 17-bromo-21-butyl-10-fluoro-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-10-fluoro-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 CID58299238
Molecular FormulaC39H34BrFO3
Molecular Weight649.60 g/mol
Exact Mass648.17
IUPAC Name17-bromo-21-butyl-10-fluoro-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(c3cc(F)ccc23)OC(c2ccc(OC)cc2)(c2ccc(OC)cc2)C=C1
InChIInChI=1S/C39H34BrFO3/c1-5-6-20-38(2)34-18-11-26(40)22-33(34)35-30-17-12-27(41)23-32(30)37-31(36(35)38)19-21-39(44-37,24-7-13-28(42-3)14-8-24)25-9-15-29(43-4)16-10-25/h7-19,21-23H,5-6,20H2,1-4H3
InChIKeyKUBHQTNBEAESLP-UHFFFAOYSA-N
XLogP10.58
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.60
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 17-bromo-21-butyl-10-fluoro-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-10-fluoro-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-10-fluoro-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 58299238) is 17-bromo-21-butyl-10-fluoro-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-10-fluoro-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-10-fluoro-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(c3cc(F)ccc23)OC(c2ccc(OC)cc2)(c2ccc(OC)cc2)C=C1.
What is the InChIKey of 17-bromo-21-butyl-10-fluoro-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 KUBHQTNBEAESLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34BrFO3/c1-5-6-20-38(2)34-18-11-26(40)22-33(34)35-30-17-12-27(41)23-32(30)37-31(36(35)38)19-21-39(44-37,24-7-13-28(42-3)14-8-24)25-9-15-29(43-4)16-10-25/h7-19,21-23H,5-6,20H2,1-4H3.
What are the key properties of 17-bromo-21-butyl-10-fluoro-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-10-fluoro-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 649.60 g/mol, XLogP of 10.58, 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-10-fluoro-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 58299238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).