2-(2-bromo-6-fluorophenoxy)-1,2,3,4-tetrahydrochrysene

C24H18BrFO — CID 174619440

IUPAC2-(2-bromo-6-fluorophenoxy)-1,2,3,4-tetrahydrochrysene
SMILESFc1cccc(Br)c1OC1CCc2c(ccc3c2ccc2ccccc23)C1
InChIInChI=1S/C24H18BrFO/c25-22-6-3-7-23(26)24(22)27-17-10-13-19-16(14-17)9-12-20-18-5-2-1-4-15(18)8-11-21(19)20/h1-9,11-12,17H,10,13-14H2
InChIKeyKPDMPZAJTKTTCJ-UHFFFAOYSA-N
MW421.31 g/mol
LogP6.83
Rot. Bonds2

About 2-(2-bromo-6-fluorophenoxy)-1,2,3,4-tetrahydrochrysene

2-(2-bromo-6-fluorophenoxy)-1,2,3,4-tetrahydrochrysene (PubChem CID 174619440) has the molecular formula C24H18BrFO and a molecular weight of 421.31 g/mol. Its IUPAC name is 2-(2-bromo-6-fluorophenoxy)-1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Name2-(2-bromo-6-fluorophenoxy)-1,2,3,4-tetrahydrochrysene
PubChem CID174619440
Molecular FormulaC24H18BrFO
Molecular Weight421.31 g/mol
Exact Mass420.05
IUPAC Name2-(2-bromo-6-fluorophenoxy)-1,2,3,4-tetrahydrochrysene
SMILESFc1cccc(Br)c1OC1CCc2c(ccc3c2ccc2ccccc23)C1
InChIInChI=1S/C24H18BrFO/c25-22-6-3-7-23(26)24(22)27-17-10-13-19-16(14-17)9-12-20-18-5-2-1-4-15(18)8-11-21(19)20/h1-9,11-12,17H,10,13-14H2
InChIKeyKPDMPZAJTKTTCJ-UHFFFAOYSA-N
XLogP6.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.31
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-6-fluorophenoxy)-1,2,3,4-tetrahydrochrysene?
The IUPAC name of 2-(2-bromo-6-fluorophenoxy)-1,2,3,4-tetrahydrochrysene (CID 174619440) is 2-(2-bromo-6-fluorophenoxy)-1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for 2-(2-bromo-6-fluorophenoxy)-1,2,3,4-tetrahydrochrysene?
The canonical SMILES for 2-(2-bromo-6-fluorophenoxy)-1,2,3,4-tetrahydrochrysene is Fc1cccc(Br)c1OC1CCc2c(ccc3c2ccc2ccccc23)C1.
What is the InChIKey of 2-(2-bromo-6-fluorophenoxy)-1,2,3,4-tetrahydrochrysene?
The InChIKey is KPDMPZAJTKTTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrFO/c25-22-6-3-7-23(26)24(22)27-17-10-13-19-16(14-17)9-12-20-18-5-2-1-4-15(18)8-11-21(19)20/h1-9,11-12,17H,10,13-14H2.
What are the key properties of 2-(2-bromo-6-fluorophenoxy)-1,2,3,4-tetrahydrochrysene?
2-(2-bromo-6-fluorophenoxy)-1,2,3,4-tetrahydrochrysene has a molecular weight of 421.31 g/mol, XLogP of 6.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-6-fluorophenoxy)-1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174619440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).