(5,6-difluoronaphthalen-2-yl) 2-fluoro-4-prop-2-enoxybenzoate

C20H13F3O3 — CID 139854403

IUPAC(5,6-difluoronaphthalen-2-yl) 2-fluoro-4-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(C(=O)Oc2ccc3c(F)c(F)ccc3c2)c(F)c1
InChIInChI=1S/C20H13F3O3/c1-2-9-25-13-4-7-16(18(22)11-13)20(24)26-14-5-6-15-12(10-14)3-8-17(21)19(15)23/h2-8,10-11H,1,9H2
InChIKeyBVXSDWNJWUVEFT-UHFFFAOYSA-N
MW358.32 g/mol
LogP5.04
Rot. Bonds5

About (5,6-difluoronaphthalen-2-yl) 2-fluoro-4-prop-2-enoxybenzoate

(5,6-difluoronaphthalen-2-yl) 2-fluoro-4-prop-2-enoxybenzoate (PubChem CID 139854403) has the molecular formula C20H13F3O3 and a molecular weight of 358.32 g/mol. Its IUPAC name is (5,6-difluoronaphthalen-2-yl) 2-fluoro-4-prop-2-enoxybenzoate.

Molecular Properties

Compound Name(5,6-difluoronaphthalen-2-yl) 2-fluoro-4-prop-2-enoxybenzoate
PubChem CID139854403
Molecular FormulaC20H13F3O3
Molecular Weight358.32 g/mol
Exact Mass358.08
IUPAC Name(5,6-difluoronaphthalen-2-yl) 2-fluoro-4-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(C(=O)Oc2ccc3c(F)c(F)ccc3c2)c(F)c1
InChIInChI=1S/C20H13F3O3/c1-2-9-25-13-4-7-16(18(22)11-13)20(24)26-14-5-6-15-12(10-14)3-8-17(21)19(15)23/h2-8,10-11H,1,9H2
InChIKeyBVXSDWNJWUVEFT-UHFFFAOYSA-N
XLogP5.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.32
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-fluoro-4-prop-2-enoxyphenyl) 5,6-difluoronaphthalene-2-carboxylate
CID 139854167
[6-(2,2-difluoroethenyl)-5,7-difluoronaphthalen-2-yl] 2,6-difluoro-4-prop-2-enoxybenzoate
CID 139856559
[6-(difluoromethoxy)-5,7-difluoronaphthalen-2-yl] 4-prop-2-enoxybenzoate
CID 139855341
(4-prop-2-enoxyphenyl) 6,7-difluoronaphthalene-2-carboxylate
CID 139854089
6-[2-[4-[2-(2,6-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene
CID 139859097
(Z)-4-oxo-4-(7-prop-2-enoxynaphthalen-2-yl)oxybut-2-enoic acid
CID 171425962
[2,3-difluoro-4-(2-fluoro-4-prop-2-enoxyphenyl)phenyl] prop-2-enoate
CID 146247306
(4-ethoxy-2-fluorophenyl) 5,6-difluoronaphthalene-2-carboxylate
CID 139854348
[3,6,7,10,11-pentakis[(6-prop-2-enoxynaphthalene-2-carbonyl)oxy]triphenylen-2-yl] 6-prop-2-enoxynaphthalene-2-carboxylate
CID 101087654
(5,6-difluoronaphthalen-2-yl) 4-pentylbenzoate
CID 139854304
1,2,3-trifluoro-6-[2-[4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857257
[4-(2-methylprop-2-enoyloxymethoxy)phenyl] 2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 158166257

Frequently Asked Questions

What is the IUPAC name of (5,6-difluoronaphthalen-2-yl) 2-fluoro-4-prop-2-enoxybenzoate?
The IUPAC name of (5,6-difluoronaphthalen-2-yl) 2-fluoro-4-prop-2-enoxybenzoate (CID 139854403) is (5,6-difluoronaphthalen-2-yl) 2-fluoro-4-prop-2-enoxybenzoate.
What is the SMILES notation for (5,6-difluoronaphthalen-2-yl) 2-fluoro-4-prop-2-enoxybenzoate?
The canonical SMILES for (5,6-difluoronaphthalen-2-yl) 2-fluoro-4-prop-2-enoxybenzoate is C=CCOc1ccc(C(=O)Oc2ccc3c(F)c(F)ccc3c2)c(F)c1.
What is the InChIKey of (5,6-difluoronaphthalen-2-yl) 2-fluoro-4-prop-2-enoxybenzoate?
The InChIKey is BVXSDWNJWUVEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3O3/c1-2-9-25-13-4-7-16(18(22)11-13)20(24)26-14-5-6-15-12(10-14)3-8-17(21)19(15)23/h2-8,10-11H,1,9H2.
What are the key properties of (5,6-difluoronaphthalen-2-yl) 2-fluoro-4-prop-2-enoxybenzoate?
(5,6-difluoronaphthalen-2-yl) 2-fluoro-4-prop-2-enoxybenzoate has a molecular weight of 358.32 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-difluoronaphthalen-2-yl) 2-fluoro-4-prop-2-enoxybenzoate is sourced from PubChem (CID 139854403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).