(2,3,4,5,6-pentafluorophenyl) 2-naphthalen-2-ylacetate

C18H9F5O2 — CID 154710482

IUPAC(2,3,4,5,6-pentafluorophenyl) 2-naphthalen-2-ylacetate
SMILESO=C(Cc1ccc2ccccc2c1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H9F5O2/c19-13-14(20)16(22)18(17(23)15(13)21)25-12(24)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2
InChIKeyWBRMWHHRMDCTND-UHFFFAOYSA-N
MW352.26 g/mol
LogP4.68
Rot. Bonds3

About (2,3,4,5,6-pentafluorophenyl) 2-naphthalen-2-ylacetate

(2,3,4,5,6-pentafluorophenyl) 2-naphthalen-2-ylacetate (PubChem CID 154710482) has the molecular formula C18H9F5O2 and a molecular weight of 352.26 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-naphthalen-2-ylacetate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2-naphthalen-2-ylacetate
PubChem CID154710482
Molecular FormulaC18H9F5O2
Molecular Weight352.26 g/mol
Exact Mass352.05
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2-naphthalen-2-ylacetate
SMILESO=C(Cc1ccc2ccccc2c1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H9F5O2/c19-13-14(20)16(22)18(17(23)15(13)21)25-12(24)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2
InChIKeyWBRMWHHRMDCTND-UHFFFAOYSA-N
XLogP4.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.26
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(2-Fluoro-phenyl)-benzo[h]chromen-4-one
CID 11415057
2-(3-Fluoro-phenyl)-benzo[h]chromen-4-one
CID 11471812
3-(alpha-Naphthylmethyl)-4-hydroxycoumarin
CID 54711585
4-hydroxy-2H-chromen-2-one core, 26
CID 54724899
2-Benzylbenzo[f]chromen-3-one
CID 10731937
2-Phenyl-3H-naphtho(2,1-b)pyran-3-one
CID 160984
4-Hydroxy-3-(1-naphthyl)coumarin
CID 54678442
6-Acetylphenanthren-3-yl acetate
CID 219944
2-(3,5-Difluorophenyl)benzo[h]chromen-4-one
CID 137647331
Acetic acid 2-benzyl-naphthalen-1-yl ester
CID 9817035
3,4-Dihydro-benzo[h]chromen-2-one
CID 19694428
3-{4-[(2'',6''-Dimethylbiphenyl-3-yl)methoxy]-2,6-difluorophenyl}propanoic Acid
CID 23082739

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-naphthalen-2-ylacetate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-naphthalen-2-ylacetate (CID 154710482) is (2,3,4,5,6-pentafluorophenyl) 2-naphthalen-2-ylacetate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-naphthalen-2-ylacetate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-naphthalen-2-ylacetate is O=C(Cc1ccc2ccccc2c1)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-naphthalen-2-ylacetate?
The InChIKey is WBRMWHHRMDCTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F5O2/c19-13-14(20)16(22)18(17(23)15(13)21)25-12(24)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-naphthalen-2-ylacetate?
(2,3,4,5,6-pentafluorophenyl) 2-naphthalen-2-ylacetate has a molecular weight of 352.26 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 2-naphthalen-2-ylacetate is sourced from PubChem (CID 154710482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).