6-[2-(3,4-difluorophenyl)-2-hydroxyethoxy]-3,4-dihydro-2H-naphthalen-1-one

C18H16F2O3 — CID 109415767

IUPAC6-[2-(3,4-difluorophenyl)-2-hydroxyethoxy]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2cc(OCC(O)c3ccc(F)c(F)c3)ccc21
InChIInChI=1S/C18H16F2O3/c19-15-7-4-12(9-16(15)20)18(22)10-23-13-5-6-14-11(8-13)2-1-3-17(14)21/h4-9,18,22H,1-3,10H2
InChIKeyAXXCIOMBLIWYRQ-UHFFFAOYSA-N
MW318.32 g/mol
LogP3.60
Rot. Bonds4

About 6-[2-(3,4-difluorophenyl)-2-hydroxyethoxy]-3,4-dihydro-2H-naphthalen-1-one

6-[2-(3,4-difluorophenyl)-2-hydroxyethoxy]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 109415767) has the molecular formula C18H16F2O3 and a molecular weight of 318.32 g/mol. Its IUPAC name is 6-[2-(3,4-difluorophenyl)-2-hydroxyethoxy]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name6-[2-(3,4-difluorophenyl)-2-hydroxyethoxy]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID109415767
Molecular FormulaC18H16F2O3
Molecular Weight318.32 g/mol
Exact Mass318.11
IUPAC Name6-[2-(3,4-difluorophenyl)-2-hydroxyethoxy]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2cc(OCC(O)c3ccc(F)c(F)c3)ccc21
InChIInChI=1S/C18H16F2O3/c19-15-7-4-12(9-16(15)20)18(22)10-23-13-5-6-14-11(8-13)2-1-3-17(14)21/h4-9,18,22H,1-3,10H2
InChIKeyAXXCIOMBLIWYRQ-UHFFFAOYSA-N
XLogP3.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3,4-difluorophenyl)-2-hydroxyethoxy]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 6-[2-(3,4-difluorophenyl)-2-hydroxyethoxy]-3,4-dihydro-2H-naphthalen-1-one (CID 109415767) is 6-[2-(3,4-difluorophenyl)-2-hydroxyethoxy]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 6-[2-(3,4-difluorophenyl)-2-hydroxyethoxy]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 6-[2-(3,4-difluorophenyl)-2-hydroxyethoxy]-3,4-dihydro-2H-naphthalen-1-one is O=C1CCCc2cc(OCC(O)c3ccc(F)c(F)c3)ccc21.
What is the InChIKey of 6-[2-(3,4-difluorophenyl)-2-hydroxyethoxy]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is AXXCIOMBLIWYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2O3/c19-15-7-4-12(9-16(15)20)18(22)10-23-13-5-6-14-11(8-13)2-1-3-17(14)21/h4-9,18,22H,1-3,10H2.
What are the key properties of 6-[2-(3,4-difluorophenyl)-2-hydroxyethoxy]-3,4-dihydro-2H-naphthalen-1-one?
6-[2-(3,4-difluorophenyl)-2-hydroxyethoxy]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 318.32 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3,4-difluorophenyl)-2-hydroxyethoxy]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 109415767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).