(2,4-dichloronaphthalen-1-yl) 3,4-difluorobenzoate

C17H8Cl2F2O2 — CID 91717061

IUPAC(2,4-dichloronaphthalen-1-yl) 3,4-difluorobenzoate
SMILESO=C(Oc1c(Cl)cc(Cl)c2ccccc12)c1ccc(F)c(F)c1
InChIInChI=1S/C17H8Cl2F2O2/c18-12-8-13(19)16(11-4-2-1-3-10(11)12)23-17(22)9-5-6-14(20)15(21)7-9/h1-8H
InChIKeyURUAVOWDJDGGDA-UHFFFAOYSA-N
MW353.15 g/mol
LogP5.64
Rot. Bonds2

About (2,4-dichloronaphthalen-1-yl) 3,4-difluorobenzoate

(2,4-dichloronaphthalen-1-yl) 3,4-difluorobenzoate (PubChem CID 91717061) has the molecular formula C17H8Cl2F2O2 and a molecular weight of 353.15 g/mol. Its IUPAC name is (2,4-dichloronaphthalen-1-yl) 3,4-difluorobenzoate.

Molecular Properties

Compound Name(2,4-dichloronaphthalen-1-yl) 3,4-difluorobenzoate
PubChem CID91717061
Molecular FormulaC17H8Cl2F2O2
Molecular Weight353.15 g/mol
Exact Mass351.99
IUPAC Name(2,4-dichloronaphthalen-1-yl) 3,4-difluorobenzoate
SMILESO=C(Oc1c(Cl)cc(Cl)c2ccccc12)c1ccc(F)c(F)c1
InChIInChI=1S/C17H8Cl2F2O2/c18-12-8-13(19)16(11-4-2-1-3-10(11)12)23-17(22)9-5-6-14(20)15(21)7-9/h1-8H
InChIKeyURUAVOWDJDGGDA-UHFFFAOYSA-N
XLogP5.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.15
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2,4-dichloronaphthalen-1-yl) 3,4-difluorobenzoate 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

(2,4-dichloronaphthalen-1-yl) 4-(trifluoromethyl)benzoate
CID 91726269
(2,4-dichloronaphthalen-1-yl) 3-methylbenzoate
CID 91710398
(2,4-dichloronaphthalen-1-yl) 2,4-difluorobenzoate
CID 91717057
(2,3-dichlorophenyl) 3,4-difluorobenzoate
CID 91717059
(2,4-dichloronaphthalen-1-yl) 2-(trifluoromethyl)benzoate
CID 91726264
3,4-difluorobenzenecarboperoxoic acid
CID 171800921
bis(2,4,6-trichlorophenyl) benzene-1,2-dicarboxylate
CID 54423741
(2-fluorophenyl) 3,5-dichloro-4-methoxybenzoate
CID 2242663
(2-bromo-4,6-dichlorophenyl) benzoate
CID 23010908
(2,5-dichlorophenyl)-(3,4-difluorophenyl)methanone
CID 43338246
(2,4-dichloronaphthalen-1-yl) 2-acetyloxyacetate
CID 91734446
(2,3,4,5,6-pentafluorophenyl) 3-chloro-4-methoxybenzoate
CID 143457170

Frequently Asked Questions

What is the IUPAC name of (2,4-dichloronaphthalen-1-yl) 3,4-difluorobenzoate?
The IUPAC name of (2,4-dichloronaphthalen-1-yl) 3,4-difluorobenzoate (CID 91717061) is (2,4-dichloronaphthalen-1-yl) 3,4-difluorobenzoate.
What is the SMILES notation for (2,4-dichloronaphthalen-1-yl) 3,4-difluorobenzoate?
The canonical SMILES for (2,4-dichloronaphthalen-1-yl) 3,4-difluorobenzoate is O=C(Oc1c(Cl)cc(Cl)c2ccccc12)c1ccc(F)c(F)c1.
What is the InChIKey of (2,4-dichloronaphthalen-1-yl) 3,4-difluorobenzoate?
The InChIKey is URUAVOWDJDGGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Cl2F2O2/c18-12-8-13(19)16(11-4-2-1-3-10(11)12)23-17(22)9-5-6-14(20)15(21)7-9/h1-8H.
What are the key properties of (2,4-dichloronaphthalen-1-yl) 3,4-difluorobenzoate?
(2,4-dichloronaphthalen-1-yl) 3,4-difluorobenzoate has a molecular weight of 353.15 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichloronaphthalen-1-yl) 3,4-difluorobenzoate is sourced from PubChem (CID 91717061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).