(4-ethoxy-2-fluorophenyl) 5,6-difluoronaphthalene-2-carboxylate

C19H13F3O3 — CID 139854348

IUPAC(4-ethoxy-2-fluorophenyl) 5,6-difluoronaphthalene-2-carboxylate
SMILESCCOc1ccc(OC(=O)c2ccc3c(F)c(F)ccc3c2)c(F)c1
InChIInChI=1S/C19H13F3O3/c1-2-24-13-5-8-17(16(21)10-13)25-19(23)12-3-6-14-11(9-12)4-7-15(20)18(14)22/h3-10H,2H2,1H3
InChIKeySHJQEYPKDVFVAM-UHFFFAOYSA-N
MW346.30 g/mol
LogP4.88
Rot. Bonds4

About (4-ethoxy-2-fluorophenyl) 5,6-difluoronaphthalene-2-carboxylate

(4-ethoxy-2-fluorophenyl) 5,6-difluoronaphthalene-2-carboxylate (PubChem CID 139854348) has the molecular formula C19H13F3O3 and a molecular weight of 346.30 g/mol. Its IUPAC name is (4-ethoxy-2-fluorophenyl) 5,6-difluoronaphthalene-2-carboxylate.

Molecular Properties

Compound Name(4-ethoxy-2-fluorophenyl) 5,6-difluoronaphthalene-2-carboxylate
PubChem CID139854348
Molecular FormulaC19H13F3O3
Molecular Weight346.30 g/mol
Exact Mass346.08
IUPAC Name(4-ethoxy-2-fluorophenyl) 5,6-difluoronaphthalene-2-carboxylate
SMILESCCOc1ccc(OC(=O)c2ccc3c(F)c(F)ccc3c2)c(F)c1
InChIInChI=1S/C19H13F3O3/c1-2-24-13-5-8-17(16(21)10-13)25-19(23)12-3-6-14-11(9-12)4-7-15(20)18(14)22/h3-10H,2H2,1H3
InChIKeySHJQEYPKDVFVAM-UHFFFAOYSA-N
XLogP4.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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
(2-fluoro-4-propylphenyl) 5,6-difluoronaphthalene-2-carboxylate
CID 139854655
(5,6-difluoronaphthalen-2-yl) 4-pentylbenzoate
CID 139854304
ethyl 6-ethoxy-5-(2-ethoxy-6-ethoxycarbonylnaphthalen-1-yl)naphthalene-2-carboxylate
CID 166059456
2-ethoxy-6-[2-(4-ethylphenyl)-1,2-difluoroethenyl]-1-fluoronaphthalene
CID 139863148
(2-fluoro-4-pentylphenyl) 6,7-difluoronaphthalene-2-carboxylate
CID 139853883
(3-fluoro-4-octoxyphenyl) 4-ethoxybenzoate
CID 54114159
[5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-propylbenzoate
CID 139856461
(5,6-difluoronaphthalen-2-yl) 2-fluoro-4-prop-2-enoxybenzoate
CID 139854403
5-(6-carboxy-2-ethoxynaphthalen-1-yl)-6-ethoxynaphthalene-2-carboxylic acid
CID 162348534
(1-bromonaphthalen-2-yl) 3-ethoxybenzoate
CID 23012410
2-[2-(4-ethoxyphenyl)-1,2-difluoroethenyl]-6-ethyl-1-fluoronaphthalene
CID 139864021

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-2-fluorophenyl) 5,6-difluoronaphthalene-2-carboxylate?
The IUPAC name of (4-ethoxy-2-fluorophenyl) 5,6-difluoronaphthalene-2-carboxylate (CID 139854348) is (4-ethoxy-2-fluorophenyl) 5,6-difluoronaphthalene-2-carboxylate.
What is the SMILES notation for (4-ethoxy-2-fluorophenyl) 5,6-difluoronaphthalene-2-carboxylate?
The canonical SMILES for (4-ethoxy-2-fluorophenyl) 5,6-difluoronaphthalene-2-carboxylate is CCOc1ccc(OC(=O)c2ccc3c(F)c(F)ccc3c2)c(F)c1.
What is the InChIKey of (4-ethoxy-2-fluorophenyl) 5,6-difluoronaphthalene-2-carboxylate?
The InChIKey is SHJQEYPKDVFVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3O3/c1-2-24-13-5-8-17(16(21)10-13)25-19(23)12-3-6-14-11(9-12)4-7-15(20)18(14)22/h3-10H,2H2,1H3.
What are the key properties of (4-ethoxy-2-fluorophenyl) 5,6-difluoronaphthalene-2-carboxylate?
(4-ethoxy-2-fluorophenyl) 5,6-difluoronaphthalene-2-carboxylate has a molecular weight of 346.30 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-2-fluorophenyl) 5,6-difluoronaphthalene-2-carboxylate is sourced from PubChem (CID 139854348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).