(2-fluoro-4-propylphenyl) 5,6-difluoronaphthalene-2-carboxylate

C20H15F3O2 — CID 139854655

IUPAC(2-fluoro-4-propylphenyl) 5,6-difluoronaphthalene-2-carboxylate
SMILESCCCc1ccc(OC(=O)c2ccc3c(F)c(F)ccc3c2)c(F)c1
InChIInChI=1S/C20H15F3O2/c1-2-3-12-4-9-18(17(22)10-12)25-20(24)14-5-7-15-13(11-14)6-8-16(21)19(15)23/h4-11H,2-3H2,1H3
InChIKeyJRVWCXJESAIJBW-UHFFFAOYSA-N
MW344.33 g/mol
LogP5.43
Rot. Bonds4

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

(2-fluoro-4-propylphenyl) 5,6-difluoronaphthalene-2-carboxylate (PubChem CID 139854655) has the molecular formula C20H15F3O2 and a molecular weight of 344.33 g/mol. Its IUPAC name is (2-fluoro-4-propylphenyl) 5,6-difluoronaphthalene-2-carboxylate.

Molecular Properties

Compound Name(2-fluoro-4-propylphenyl) 5,6-difluoronaphthalene-2-carboxylate
PubChem CID139854655
Molecular FormulaC20H15F3O2
Molecular Weight344.33 g/mol
Exact Mass344.10
IUPAC Name(2-fluoro-4-propylphenyl) 5,6-difluoronaphthalene-2-carboxylate
SMILESCCCc1ccc(OC(=O)c2ccc3c(F)c(F)ccc3c2)c(F)c1
InChIInChI=1S/C20H15F3O2/c1-2-3-12-4-9-18(17(22)10-12)25-20(24)14-5-7-15-13(11-14)6-8-16(21)19(15)23/h4-11H,2-3H2,1H3
InChIKeyJRVWCXJESAIJBW-UHFFFAOYSA-N
XLogP5.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.33
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2-fluoro-4-propylphenyl) 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
(2-fluoro-4-pentylphenyl) 6,7-difluoronaphthalene-2-carboxylate
CID 139853883
(2-fluoro-4-prop-2-enoxyphenyl) 5,6-difluoronaphthalene-2-carboxylate
CID 139854167
(5,6-difluoronaphthalen-2-yl) 4-pentylbenzoate
CID 139854304
(2,4-difluorophenyl) 4-propylbenzoate
CID 23391163
(2-fluoro-4-propylphenyl) 4-(5-propyl-2-pyridinyl)benzoate
CID 54381935
[5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-propylbenzoate
CID 139856461
(5-fluoronaphthalen-2-yl) 4-propylbenzoate
CID 139854658
(4-ethyl-2-fluorophenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate;(2-fluoro-4-propylphenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate
CID 88595180
(2,3-difluoro-4-propylphenyl) 4-propylbenzoate
CID 54565764
6-[2,6-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-1,2-difluoronaphthalene
CID 139847336
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(4-propylphenyl)ethyl]naphthalene
CID 139872431

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-propylphenyl) 5,6-difluoronaphthalene-2-carboxylate?
The IUPAC name of (2-fluoro-4-propylphenyl) 5,6-difluoronaphthalene-2-carboxylate (CID 139854655) is (2-fluoro-4-propylphenyl) 5,6-difluoronaphthalene-2-carboxylate.
What is the SMILES notation for (2-fluoro-4-propylphenyl) 5,6-difluoronaphthalene-2-carboxylate?
The canonical SMILES for (2-fluoro-4-propylphenyl) 5,6-difluoronaphthalene-2-carboxylate is CCCc1ccc(OC(=O)c2ccc3c(F)c(F)ccc3c2)c(F)c1.
What is the InChIKey of (2-fluoro-4-propylphenyl) 5,6-difluoronaphthalene-2-carboxylate?
The InChIKey is JRVWCXJESAIJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3O2/c1-2-3-12-4-9-18(17(22)10-12)25-20(24)14-5-7-15-13(11-14)6-8-16(21)19(15)23/h4-11H,2-3H2,1H3.
What are the key properties of (2-fluoro-4-propylphenyl) 5,6-difluoronaphthalene-2-carboxylate?
(2-fluoro-4-propylphenyl) 5,6-difluoronaphthalene-2-carboxylate has a molecular weight of 344.33 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-propylphenyl) 5,6-difluoronaphthalene-2-carboxylate is sourced from PubChem (CID 139854655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).