2-(4-butylphenyl)-6-ethoxy-7,8-difluoro-3,4-dihydro-2H-chromene

C21H24F2O2 — CID 118121690

IUPAC2-(4-butylphenyl)-6-ethoxy-7,8-difluoro-3,4-dihydro-2H-chromene
SMILESCCCCc1ccc(C2CCc3cc(OCC)c(F)c(F)c3O2)cc1
InChIInChI=1S/C21H24F2O2/c1-3-5-6-14-7-9-15(10-8-14)17-12-11-16-13-18(24-4-2)19(22)20(23)21(16)25-17/h7-10,13,17H,3-6,11-12H2,1-2H3
InChIKeyWBHKJPFKNMQNLB-UHFFFAOYSA-N
MW346.42 g/mol
LogP5.77
Rot. Bonds6

About 2-(4-butylphenyl)-6-ethoxy-7,8-difluoro-3,4-dihydro-2H-chromene

2-(4-butylphenyl)-6-ethoxy-7,8-difluoro-3,4-dihydro-2H-chromene (PubChem CID 118121690) has the molecular formula C21H24F2O2 and a molecular weight of 346.42 g/mol. Its IUPAC name is 2-(4-butylphenyl)-6-ethoxy-7,8-difluoro-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name2-(4-butylphenyl)-6-ethoxy-7,8-difluoro-3,4-dihydro-2H-chromene
PubChem CID118121690
Molecular FormulaC21H24F2O2
Molecular Weight346.42 g/mol
Exact Mass346.17
IUPAC Name2-(4-butylphenyl)-6-ethoxy-7,8-difluoro-3,4-dihydro-2H-chromene
SMILESCCCCc1ccc(C2CCc3cc(OCC)c(F)c(F)c3O2)cc1
InChIInChI=1S/C21H24F2O2/c1-3-5-6-14-7-9-15(10-8-14)17-12-11-16-13-18(24-4-2)19(22)20(23)21(16)25-17/h7-10,13,17H,3-6,11-12H2,1-2H3
InChIKeyWBHKJPFKNMQNLB-UHFFFAOYSA-N
XLogP5.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.42
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butylphenyl)-6-ethoxy-7,8-difluoro-3,4-dihydro-2H-chromene?
The IUPAC name of 2-(4-butylphenyl)-6-ethoxy-7,8-difluoro-3,4-dihydro-2H-chromene (CID 118121690) is 2-(4-butylphenyl)-6-ethoxy-7,8-difluoro-3,4-dihydro-2H-chromene.
What is the SMILES notation for 2-(4-butylphenyl)-6-ethoxy-7,8-difluoro-3,4-dihydro-2H-chromene?
The canonical SMILES for 2-(4-butylphenyl)-6-ethoxy-7,8-difluoro-3,4-dihydro-2H-chromene is CCCCc1ccc(C2CCc3cc(OCC)c(F)c(F)c3O2)cc1.
What is the InChIKey of 2-(4-butylphenyl)-6-ethoxy-7,8-difluoro-3,4-dihydro-2H-chromene?
The InChIKey is WBHKJPFKNMQNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2O2/c1-3-5-6-14-7-9-15(10-8-14)17-12-11-16-13-18(24-4-2)19(22)20(23)21(16)25-17/h7-10,13,17H,3-6,11-12H2,1-2H3.
What are the key properties of 2-(4-butylphenyl)-6-ethoxy-7,8-difluoro-3,4-dihydro-2H-chromene?
2-(4-butylphenyl)-6-ethoxy-7,8-difluoro-3,4-dihydro-2H-chromene has a molecular weight of 346.42 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylphenyl)-6-ethoxy-7,8-difluoro-3,4-dihydro-2H-chromene is sourced from PubChem (CID 118121690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).