(6,7-difluoronaphthalen-2-yl) 2-fluoro-4-[(E)-pent-3-enyl]benzoate

C22H17F3O2 — CID 139853957

IUPAC(6,7-difluoronaphthalen-2-yl) 2-fluoro-4-[(E)-pent-3-enyl]benzoate
SMILESC/C=C/CCc1ccc(C(=O)Oc2ccc3cc(F)c(F)cc3c2)c(F)c1
InChIInChI=1S/C22H17F3O2/c1-2-3-4-5-14-6-9-18(19(23)10-14)22(26)27-17-8-7-15-12-20(24)21(25)13-16(15)11-17/h2-3,6-13H,4-5H2,1H3/b3-2+
InChIKeySJDLXIKTCDWOEL-NSCUHMNNSA-N
MW370.37 g/mol
LogP5.99
Rot. Bonds5

About (6,7-difluoronaphthalen-2-yl) 2-fluoro-4-[(E)-pent-3-enyl]benzoate

(6,7-difluoronaphthalen-2-yl) 2-fluoro-4-[(E)-pent-3-enyl]benzoate (PubChem CID 139853957) has the molecular formula C22H17F3O2 and a molecular weight of 370.37 g/mol. Its IUPAC name is (6,7-difluoronaphthalen-2-yl) 2-fluoro-4-[(E)-pent-3-enyl]benzoate.

Molecular Properties

Compound Name(6,7-difluoronaphthalen-2-yl) 2-fluoro-4-[(E)-pent-3-enyl]benzoate
PubChem CID139853957
Molecular FormulaC22H17F3O2
Molecular Weight370.37 g/mol
Exact Mass370.12
IUPAC Name(6,7-difluoronaphthalen-2-yl) 2-fluoro-4-[(E)-pent-3-enyl]benzoate
SMILESC/C=C/CCc1ccc(C(=O)Oc2ccc3cc(F)c(F)cc3c2)c(F)c1
InChIInChI=1S/C22H17F3O2/c1-2-3-4-5-14-6-9-18(19(23)10-14)22(26)27-17-8-7-15-12-20(24)21(25)13-16(15)11-17/h2-3,6-13H,4-5H2,1H3/b3-2+
InChIKeySJDLXIKTCDWOEL-NSCUHMNNSA-N
XLogP5.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.37
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6,7-difluoronaphthalen-2-yl) 2-fluoro-4-[(E)-pent-3-enyl]benzoate 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

[5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-[(E)-pent-3-enyl]benzoate
CID 139855369
(4-cyano-3,5-difluorophenyl) 4-[(Z)-pent-3-enyl]benzoate
CID 59069860
(6-cyano-5,7-difluoronaphthalen-2-yl) 4-butyl-2-fluorobenzoate
CID 139817580
[4-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl] 4-[(E)-pent-3-enyl]benzoate
CID 126610422
(6-cyano-5,7-difluoronaphthalen-2-yl) 2-fluoro-4-heptylbenzoate
CID 139817608
1-ethyl-2-fluoro-4-[(E)-pent-3-enyl]benzene
CID 89277560
[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 4-ethyl-2-fluorobenzoate
CID 89134626
[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-propylbenzoate
CID 59247444
2-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]-6-(2,2,2-trifluoroethoxy)naphthalene
CID 139855856
(4-cyano-3-fluorophenyl) 4-(5-pent-3-enylpyrimidin-2-yl)benzoate
CID 54481168
(3,4-difluorophenyl) 2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]benzoate
CID 54132307
(3,4-difluorophenyl) 2-fluoro-4-[2-(4-nonylcyclohexyl)ethyl]benzoate
CID 54433765

Frequently Asked Questions

What is the IUPAC name of (6,7-difluoronaphthalen-2-yl) 2-fluoro-4-[(E)-pent-3-enyl]benzoate?
The IUPAC name of (6,7-difluoronaphthalen-2-yl) 2-fluoro-4-[(E)-pent-3-enyl]benzoate (CID 139853957) is (6,7-difluoronaphthalen-2-yl) 2-fluoro-4-[(E)-pent-3-enyl]benzoate.
What is the SMILES notation for (6,7-difluoronaphthalen-2-yl) 2-fluoro-4-[(E)-pent-3-enyl]benzoate?
The canonical SMILES for (6,7-difluoronaphthalen-2-yl) 2-fluoro-4-[(E)-pent-3-enyl]benzoate is C/C=C/CCc1ccc(C(=O)Oc2ccc3cc(F)c(F)cc3c2)c(F)c1.
What is the InChIKey of (6,7-difluoronaphthalen-2-yl) 2-fluoro-4-[(E)-pent-3-enyl]benzoate?
The InChIKey is SJDLXIKTCDWOEL-NSCUHMNNSA-N. The full InChI is InChI=1S/C22H17F3O2/c1-2-3-4-5-14-6-9-18(19(23)10-14)22(26)27-17-8-7-15-12-20(24)21(25)13-16(15)11-17/h2-3,6-13H,4-5H2,1H3/b3-2+.
What are the key properties of (6,7-difluoronaphthalen-2-yl) 2-fluoro-4-[(E)-pent-3-enyl]benzoate?
(6,7-difluoronaphthalen-2-yl) 2-fluoro-4-[(E)-pent-3-enyl]benzoate has a molecular weight of 370.37 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-difluoronaphthalen-2-yl) 2-fluoro-4-[(E)-pent-3-enyl]benzoate is sourced from PubChem (CID 139853957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).