21-bromo-24,24-difluoro-3-oxahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene

C23H11BrF2O — CID 142750586

IUPAC21-bromo-24,24-difluoro-3-oxahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene
SMILESFC1(F)c2cc(Br)ccc2-c2c1c1oc3ccccc3c1c1ccccc21
InChIInChI=1S/C23H11BrF2O/c24-12-9-10-15-17(11-12)23(25,26)21-19(15)13-5-1-2-6-14(13)20-16-7-3-4-8-18(16)27-22(20)21/h1-11H
InChIKeyKMWMZNAPZMSHBJ-UHFFFAOYSA-N
MW421.24 g/mol
LogP7.62
Rot. Bonds

About 21-bromo-24,24-difluoro-3-oxahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene

21-bromo-24,24-difluoro-3-oxahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene (PubChem CID 142750586) has the molecular formula C23H11BrF2O and a molecular weight of 421.24 g/mol. Its IUPAC name is 21-bromo-24,24-difluoro-3-oxahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene.

Molecular Properties

Compound Name21-bromo-24,24-difluoro-3-oxahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene
PubChem CID142750586
Molecular FormulaC23H11BrF2O
Molecular Weight421.24 g/mol
Exact Mass420.00
IUPAC Name21-bromo-24,24-difluoro-3-oxahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene
SMILESFC1(F)c2cc(Br)ccc2-c2c1c1oc3ccccc3c1c1ccccc21
InChIInChI=1S/C23H11BrF2O/c24-12-9-10-15-17(11-12)23(25,26)21-19(15)13-5-1-2-6-14(13)20-16-7-3-4-8-18(16)27-22(20)21/h1-11H
InChIKeyKMWMZNAPZMSHBJ-UHFFFAOYSA-N
XLogP7.62
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.24
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 21-bromo-24,24-difluoro-3-oxahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-bromo-24,24-difluoro-3-oxahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene?
The IUPAC name of 21-bromo-24,24-difluoro-3-oxahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene (CID 142750586) is 21-bromo-24,24-difluoro-3-oxahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene.
What is the SMILES notation for 21-bromo-24,24-difluoro-3-oxahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene?
The canonical SMILES for 21-bromo-24,24-difluoro-3-oxahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene is FC1(F)c2cc(Br)ccc2-c2c1c1oc3ccccc3c1c1ccccc21.
What is the InChIKey of 21-bromo-24,24-difluoro-3-oxahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene?
The InChIKey is KMWMZNAPZMSHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H11BrF2O/c24-12-9-10-15-17(11-12)23(25,26)21-19(15)13-5-1-2-6-14(13)20-16-7-3-4-8-18(16)27-22(20)21/h1-11H.
What are the key properties of 21-bromo-24,24-difluoro-3-oxahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene?
21-bromo-24,24-difluoro-3-oxahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene has a molecular weight of 421.24 g/mol, XLogP of 7.62, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 21-bromo-24,24-difluoro-3-oxahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene is sourced from PubChem (CID 142750586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).