(2-fluoro-4-prop-2-enoxyphenyl) 5,6-difluoronaphthalene-2-carboxylate

C20H13F3O3 — CID 139854167

IUPAC(2-fluoro-4-prop-2-enoxyphenyl) 5,6-difluoronaphthalene-2-carboxylate
SMILESC=CCOc1ccc(OC(=O)c2ccc3c(F)c(F)ccc3c2)c(F)c1
InChIInChI=1S/C20H13F3O3/c1-2-9-25-14-5-8-18(17(22)11-14)26-20(24)13-3-6-15-12(10-13)4-7-16(21)19(15)23/h2-8,10-11H,1,9H2
InChIKeyKTIQRTAZGZQBON-UHFFFAOYSA-N
MW358.32 g/mol
LogP5.04
Rot. Bonds5

About (2-fluoro-4-prop-2-enoxyphenyl) 5,6-difluoronaphthalene-2-carboxylate

(2-fluoro-4-prop-2-enoxyphenyl) 5,6-difluoronaphthalene-2-carboxylate (PubChem CID 139854167) has the molecular formula C20H13F3O3 and a molecular weight of 358.32 g/mol. Its IUPAC name is (2-fluoro-4-prop-2-enoxyphenyl) 5,6-difluoronaphthalene-2-carboxylate.

Molecular Properties

Compound Name(2-fluoro-4-prop-2-enoxyphenyl) 5,6-difluoronaphthalene-2-carboxylate
PubChem CID139854167
Molecular FormulaC20H13F3O3
Molecular Weight358.32 g/mol
Exact Mass358.08
IUPAC Name(2-fluoro-4-prop-2-enoxyphenyl) 5,6-difluoronaphthalene-2-carboxylate
SMILESC=CCOc1ccc(OC(=O)c2ccc3c(F)c(F)ccc3c2)c(F)c1
InChIInChI=1S/C20H13F3O3/c1-2-9-25-14-5-8-18(17(22)11-14)26-20(24)13-3-6-15-12(10-13)4-7-16(21)19(15)23/h2-8,10-11H,1,9H2
InChIKeyKTIQRTAZGZQBON-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'}

Analyze (2-fluoro-4-prop-2-enoxyphenyl) 5,6-difluoronaphthalene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-ethoxy-2-fluorophenyl) 5,6-difluoronaphthalene-2-carboxylate
CID 139854348
(5,6-difluoronaphthalen-2-yl) 2-fluoro-4-prop-2-enoxybenzoate
CID 139854403
[3,6,7,10,11-pentakis[(6-prop-2-enoxynaphthalene-2-carbonyl)oxy]triphenylen-2-yl] 6-prop-2-enoxynaphthalene-2-carboxylate
CID 101087654
(2-fluoro-4-propylphenyl) 5,6-difluoronaphthalene-2-carboxylate
CID 139854655
(4-prop-2-enoxyphenyl) 6,7-difluoronaphthalene-2-carboxylate
CID 139854089
prop-2-enyl 6-prop-2-enoxynaphthalene-2-carboxylate
CID 90322332
[2,3-difluoro-4-(2-fluoro-4-prop-2-enoxyphenyl)phenyl] prop-2-enoate
CID 146247306
[6-(difluoromethoxy)-5,7-difluoronaphthalen-2-yl] 4-prop-2-enoxybenzoate
CID 139855341
[3,6,7,10,11-pentakis[(6-but-3-enoxynaphthalene-2-carbonyl)oxy]triphenylen-2-yl] 6-but-3-enoxynaphthalene-2-carboxylate
CID 101087651
(2-fluoro-4-prop-2-enoxyphenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]benzoate
CID 89430914
6-[2-(4-ethylphenyl)-1,2-difluoroethenyl]-1-fluoro-2-prop-2-enoxynaphthalene
CID 139862919
prop-2-enyl 6-hydroxy-5-prop-2-enylnaphthalene-2-carboxylate;prop-2-enyl 6-prop-2-enoxynaphthalene-2-carboxylate
CID 160520654

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-prop-2-enoxyphenyl) 5,6-difluoronaphthalene-2-carboxylate?
The IUPAC name of (2-fluoro-4-prop-2-enoxyphenyl) 5,6-difluoronaphthalene-2-carboxylate (CID 139854167) is (2-fluoro-4-prop-2-enoxyphenyl) 5,6-difluoronaphthalene-2-carboxylate.
What is the SMILES notation for (2-fluoro-4-prop-2-enoxyphenyl) 5,6-difluoronaphthalene-2-carboxylate?
The canonical SMILES for (2-fluoro-4-prop-2-enoxyphenyl) 5,6-difluoronaphthalene-2-carboxylate is C=CCOc1ccc(OC(=O)c2ccc3c(F)c(F)ccc3c2)c(F)c1.
What is the InChIKey of (2-fluoro-4-prop-2-enoxyphenyl) 5,6-difluoronaphthalene-2-carboxylate?
The InChIKey is KTIQRTAZGZQBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3O3/c1-2-9-25-14-5-8-18(17(22)11-14)26-20(24)13-3-6-15-12(10-13)4-7-16(21)19(15)23/h2-8,10-11H,1,9H2.
What are the key properties of (2-fluoro-4-prop-2-enoxyphenyl) 5,6-difluoronaphthalene-2-carboxylate?
(2-fluoro-4-prop-2-enoxyphenyl) 5,6-difluoronaphthalene-2-carboxylate 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 (2-fluoro-4-prop-2-enoxyphenyl) 5,6-difluoronaphthalene-2-carboxylate is sourced from PubChem (CID 139854167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).