ethane;4-ethyl-5-ethynyl-7,8-difluoronaphthalen-2-ol

C20H28F2O — CID 178101638

IUPACethane;4-ethyl-5-ethynyl-7,8-difluoronaphthalen-2-ol
SMILESC#Cc1cc(F)c(F)c2cc(O)cc(CC)c12.CC.CC.CC
InChIInChI=1S/C14H10F2O.3C2H6/c1-3-8-5-10(17)7-11-13(8)9(4-2)6-12(15)14(11)16;3*1-2/h2,5-7,17H,3H2,1H3;3*1-2H3
InChIKeyIMRCPDJIBZVMRR-UHFFFAOYSA-N
MW322.44 g/mol
LogP6.45
Rot. Bonds1

About ethane;4-ethyl-5-ethynyl-7,8-difluoronaphthalen-2-ol

ethane;4-ethyl-5-ethynyl-7,8-difluoronaphthalen-2-ol (PubChem CID 178101638) has the molecular formula C20H28F2O and a molecular weight of 322.44 g/mol. Its IUPAC name is ethane;4-ethyl-5-ethynyl-7,8-difluoronaphthalen-2-ol.

Molecular Properties

Compound Nameethane;4-ethyl-5-ethynyl-7,8-difluoronaphthalen-2-ol
PubChem CID178101638
Molecular FormulaC20H28F2O
Molecular Weight322.44 g/mol
Exact Mass322.21
IUPAC Nameethane;4-ethyl-5-ethynyl-7,8-difluoronaphthalen-2-ol
SMILESC#Cc1cc(F)c(F)c2cc(O)cc(CC)c12.CC.CC.CC
InChIInChI=1S/C14H10F2O.3C2H6/c1-3-8-5-10(17)7-11-13(8)9(4-2)6-12(15)14(11)16;3*1-2/h2,5-7,17H,3H2,1H3;3*1-2H3
InChIKeyIMRCPDJIBZVMRR-UHFFFAOYSA-N
XLogP6.45
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.44
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;4-ethyl-5-ethynyl-7,8-difluoronaphthalen-2-ol?
The IUPAC name of ethane;4-ethyl-5-ethynyl-7,8-difluoronaphthalen-2-ol (CID 178101638) is ethane;4-ethyl-5-ethynyl-7,8-difluoronaphthalen-2-ol.
What is the SMILES notation for ethane;4-ethyl-5-ethynyl-7,8-difluoronaphthalen-2-ol?
The canonical SMILES for ethane;4-ethyl-5-ethynyl-7,8-difluoronaphthalen-2-ol is C#Cc1cc(F)c(F)c2cc(O)cc(CC)c12.CC.CC.CC.
What is the InChIKey of ethane;4-ethyl-5-ethynyl-7,8-difluoronaphthalen-2-ol?
The InChIKey is IMRCPDJIBZVMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2O.3C2H6/c1-3-8-5-10(17)7-11-13(8)9(4-2)6-12(15)14(11)16;3*1-2/h2,5-7,17H,3H2,1H3;3*1-2H3.
What are the key properties of ethane;4-ethyl-5-ethynyl-7,8-difluoronaphthalen-2-ol?
ethane;4-ethyl-5-ethynyl-7,8-difluoronaphthalen-2-ol has a molecular weight of 322.44 g/mol, XLogP of 6.45, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-ethyl-5-ethynyl-7,8-difluoronaphthalen-2-ol is sourced from PubChem (CID 178101638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).