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

C22H19F3O3 — CID 139861190

IUPAC2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-methoxynaphthalene
SMILESC/C=C/COc1ccc(C(F)(F)Oc2cc3ccc(OC)cc3cc2F)cc1
InChIInChI=1S/C22H19F3O3/c1-3-4-11-27-18-9-6-17(7-10-18)22(24,25)28-21-14-15-5-8-19(26-2)12-16(15)13-20(21)23/h3-10,12-14H,11H2,1-2H3/b4-3+
InChIKeyKNNQIJXVAHBICC-ONEGZZNKSA-N
MW388.39 g/mol
LogP6.07
Rot. Bonds7

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

2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-methoxynaphthalene (PubChem CID 139861190) has the molecular formula C22H19F3O3 and a molecular weight of 388.39 g/mol. Its IUPAC name is 2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-methoxynaphthalene.

Molecular Properties

Compound Name2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-methoxynaphthalene
PubChem CID139861190
Molecular FormulaC22H19F3O3
Molecular Weight388.39 g/mol
Exact Mass388.13
IUPAC Name2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-methoxynaphthalene
SMILESC/C=C/COc1ccc(C(F)(F)Oc2cc3ccc(OC)cc3cc2F)cc1
InChIInChI=1S/C22H19F3O3/c1-3-4-11-27-18-9-6-17(7-10-18)22(24,25)28-21-14-15-5-8-19(26-2)12-16(15)13-20(21)23/h3-10,12-14H,11H2,1-2H3/b4-3+
InChIKeyKNNQIJXVAHBICC-ONEGZZNKSA-N
XLogP6.07
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.39
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
2-[(4-ethoxyphenyl)-difluoromethoxy]-3-fluoro-6-methoxynaphthalene
CID 139860822
2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-pentylnaphthalene
CID 139862460
2-[difluoro-(4-methoxyphenyl)methoxy]-3-fluoro-6-propylnaphthalene
CID 139861032
6-[(4-but-2-enoxyphenyl)-difluoromethoxy]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139856337
1-[(E)-but-2-enoxy]-4-tert-butylbenzene
CID 59776904
2-(4-but-2-enoxyphenyl)-6-(2,2,2-trifluoroethoxy)naphthalene
CID 139856089
2-[(4-but-3-enylphenyl)-difluoromethoxy]-6-ethyl-3-fluoronaphthalene
CID 139863204
2-but-2-enoxy-4-methoxybenzoic acid
CID 61379318
2-[(E)-but-2-enoxy]-4-methoxybenzonitrile
CID 81306477
(1R)-1-[2-[(E)-but-2-enoxy]-4-methoxyphenyl]ethanol
CID 82001259

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-methoxynaphthalene?
The IUPAC name of 2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-methoxynaphthalene (CID 139861190) is 2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-methoxynaphthalene.
What is the SMILES notation for 2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-methoxynaphthalene?
The canonical SMILES for 2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-methoxynaphthalene is C/C=C/COc1ccc(C(F)(F)Oc2cc3ccc(OC)cc3cc2F)cc1.
What is the InChIKey of 2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-methoxynaphthalene?
The InChIKey is KNNQIJXVAHBICC-ONEGZZNKSA-N. The full InChI is InChI=1S/C22H19F3O3/c1-3-4-11-27-18-9-6-17(7-10-18)22(24,25)28-21-14-15-5-8-19(26-2)12-16(15)13-20(21)23/h3-10,12-14H,11H2,1-2H3/b4-3+.
What are the key properties of 2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-methoxynaphthalene?
2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-methoxynaphthalene has a molecular weight of 388.39 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-methoxynaphthalene is sourced from PubChem (CID 139861190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).