2-[(4-but-3-enylphenyl)-difluoromethoxy]-6-ethyl-3-fluoronaphthalene

C23H21F3O — CID 139863204

IUPAC2-[(4-but-3-enylphenyl)-difluoromethoxy]-6-ethyl-3-fluoronaphthalene
SMILESC=CCCc1ccc(C(F)(F)Oc2cc3ccc(CC)cc3cc2F)cc1
InChIInChI=1S/C23H21F3O/c1-3-5-6-17-8-11-20(12-9-17)23(25,26)27-22-15-18-10-7-16(4-2)13-19(18)14-21(22)24/h3,7-15H,1,4-6H2,2H3
InChIKeyKBQHDXIKTBIYHJ-UHFFFAOYSA-N
MW370.41 g/mol
LogP6.79
Rot. Bonds7

About 2-[(4-but-3-enylphenyl)-difluoromethoxy]-6-ethyl-3-fluoronaphthalene

2-[(4-but-3-enylphenyl)-difluoromethoxy]-6-ethyl-3-fluoronaphthalene (PubChem CID 139863204) has the molecular formula C23H21F3O and a molecular weight of 370.41 g/mol. Its IUPAC name is 2-[(4-but-3-enylphenyl)-difluoromethoxy]-6-ethyl-3-fluoronaphthalene.

Molecular Properties

Compound Name2-[(4-but-3-enylphenyl)-difluoromethoxy]-6-ethyl-3-fluoronaphthalene
PubChem CID139863204
Molecular FormulaC23H21F3O
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name2-[(4-but-3-enylphenyl)-difluoromethoxy]-6-ethyl-3-fluoronaphthalene
SMILESC=CCCc1ccc(C(F)(F)Oc2cc3ccc(CC)cc3cc2F)cc1
InChIInChI=1S/C23H21F3O/c1-3-5-6-17-8-11-20(12-9-17)23(25,26)27-22-15-18-10-7-16(4-2)13-19(18)14-21(22)24/h3,7-15H,1,4-6H2,2H3
InChIKeyKBQHDXIKTBIYHJ-UHFFFAOYSA-N
XLogP6.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.41
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[difluoro-(4-methoxyphenyl)methoxy]-3-fluoro-6-propylnaphthalene
CID 139861032
6-[(E)-but-2-enoxy]-2-[(4-ethylphenyl)-difluoromethoxy]-3-fluoronaphthalene
CID 139861853
2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-propylnaphthalene
CID 139863155
1-[(4-but-3-enylphenyl)-difluoromethoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 118601260
2-[(4-but-3-enylcyclohexyl)-difluoromethoxy]-3-fluoro-6-propylnaphthalene
CID 139861808
2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-pentylnaphthalene
CID 139862460
5-[[4-(4-but-3-enylphenyl)phenyl]-difluoromethoxy]-1,3-difluoro-2-(fluoromethoxy)benzene
CID 134222318
6-[difluoro-(4-pentylphenyl)methoxy]-2-ethyl-3-fluoronaphthalene
CID 139864159
2-[(4-but-3-enylcyclohexyl)-difluoromethoxy]-3-fluoro-6-pentylnaphthalene
CID 139860839
2-[(4-ethoxyphenyl)-difluoromethoxy]-3-fluoro-6-methoxynaphthalene
CID 139860822
2-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-6-ethylnaphthalene
CID 58598898
2-[difluoro-(4-propylphenyl)methoxy]-6-fluoronaphthalene
CID 139854513

Frequently Asked Questions

What is the IUPAC name of 2-[(4-but-3-enylphenyl)-difluoromethoxy]-6-ethyl-3-fluoronaphthalene?
The IUPAC name of 2-[(4-but-3-enylphenyl)-difluoromethoxy]-6-ethyl-3-fluoronaphthalene (CID 139863204) is 2-[(4-but-3-enylphenyl)-difluoromethoxy]-6-ethyl-3-fluoronaphthalene.
What is the SMILES notation for 2-[(4-but-3-enylphenyl)-difluoromethoxy]-6-ethyl-3-fluoronaphthalene?
The canonical SMILES for 2-[(4-but-3-enylphenyl)-difluoromethoxy]-6-ethyl-3-fluoronaphthalene is C=CCCc1ccc(C(F)(F)Oc2cc3ccc(CC)cc3cc2F)cc1.
What is the InChIKey of 2-[(4-but-3-enylphenyl)-difluoromethoxy]-6-ethyl-3-fluoronaphthalene?
The InChIKey is KBQHDXIKTBIYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3O/c1-3-5-6-17-8-11-20(12-9-17)23(25,26)27-22-15-18-10-7-16(4-2)13-19(18)14-21(22)24/h3,7-15H,1,4-6H2,2H3.
What are the key properties of 2-[(4-but-3-enylphenyl)-difluoromethoxy]-6-ethyl-3-fluoronaphthalene?
2-[(4-but-3-enylphenyl)-difluoromethoxy]-6-ethyl-3-fluoronaphthalene has a molecular weight of 370.41 g/mol, XLogP of 6.79, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-but-3-enylphenyl)-difluoromethoxy]-6-ethyl-3-fluoronaphthalene is sourced from PubChem (CID 139863204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).