2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-propylnaphthalene

C24H23F3O2 — CID 139863155

IUPAC2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-propylnaphthalene
SMILESC/C=C/COc1ccc(C(F)(F)Oc2cc3ccc(CCC)cc3cc2F)cc1
InChIInChI=1S/C24H23F3O2/c1-3-5-13-28-21-11-9-20(10-12-21)24(26,27)29-23-16-18-8-7-17(6-4-2)14-19(18)15-22(23)25/h3,5,7-12,14-16H,4,6,13H2,1-2H3/b5-3+
InChIKeyDQRBLLAXFWVYBU-HWKANZROSA-N
MW400.44 g/mol
LogP7.01
Rot. Bonds8

About 2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-propylnaphthalene

2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-propylnaphthalene (PubChem CID 139863155) has the molecular formula C24H23F3O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is 2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-propylnaphthalene.

Molecular Properties

Compound Name2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-propylnaphthalene
PubChem CID139863155
Molecular FormulaC24H23F3O2
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Name2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-propylnaphthalene
SMILESC/C=C/COc1ccc(C(F)(F)Oc2cc3ccc(CCC)cc3cc2F)cc1
InChIInChI=1S/C24H23F3O2/c1-3-5-13-28-21-11-9-20(10-12-21)24(26,27)29-23-16-18-8-7-17(6-4-2)14-19(18)15-22(23)25/h3,5,7-12,14-16H,4,6,13H2,1-2H3/b5-3+
InChIKeyDQRBLLAXFWVYBU-HWKANZROSA-N
XLogP7.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.44
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-pentylnaphthalene
CID 139862460
6-[(E)-but-2-enoxy]-2-[(4-ethylphenyl)-difluoromethoxy]-3-fluoronaphthalene
CID 139861853
2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-methoxynaphthalene
CID 139861190
2-[difluoro-(4-methoxyphenyl)methoxy]-3-fluoro-6-propylnaphthalene
CID 139861032
2-(4-but-2-enoxyphenyl)-6-propylnaphthalene
CID 139862237
2-[(4-but-3-enylphenyl)-difluoromethoxy]-6-ethyl-3-fluoronaphthalene
CID 139863204
2-[(4-ethoxyphenyl)-difluoromethoxy]-3-fluoro-6-methoxynaphthalene
CID 139860822
3-(4-but-2-enoxyphenyl)-1,2-difluoro-7-propylnaphthalene
CID 139861373
6-[(4-but-2-enoxyphenyl)-difluoromethoxy]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139856337
2-[difluoro-(4-propylphenyl)methoxy]-6-fluoronaphthalene
CID 139854513
2-[(4-but-3-enylcyclohexyl)-difluoromethoxy]-3-fluoro-6-propylnaphthalene
CID 139861808
4-[difluoro-(4-propylphenyl)methoxy]-2-fluoro-1-methylbenzene
CID 59933487

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-propylnaphthalene?
The IUPAC name of 2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-propylnaphthalene (CID 139863155) is 2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-propylnaphthalene.
What is the SMILES notation for 2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-propylnaphthalene?
The canonical SMILES for 2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-propylnaphthalene is C/C=C/COc1ccc(C(F)(F)Oc2cc3ccc(CCC)cc3cc2F)cc1.
What is the InChIKey of 2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-propylnaphthalene?
The InChIKey is DQRBLLAXFWVYBU-HWKANZROSA-N. The full InChI is InChI=1S/C24H23F3O2/c1-3-5-13-28-21-11-9-20(10-12-21)24(26,27)29-23-16-18-8-7-17(6-4-2)14-19(18)15-22(23)25/h3,5,7-12,14-16H,4,6,13H2,1-2H3/b5-3+.
What are the key properties of 2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-propylnaphthalene?
2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-propylnaphthalene has a molecular weight of 400.44 g/mol, XLogP of 7.01, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-propylnaphthalene is sourced from PubChem (CID 139863155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).