[6-(difluoromethoxy)-5,7-difluoronaphthalen-2-yl] 4-prop-2-enoxybenzoate

C21H14F4O4 — CID 139855341

IUPAC[6-(difluoromethoxy)-5,7-difluoronaphthalen-2-yl] 4-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(C(=O)Oc2ccc3c(F)c(OC(F)F)c(F)cc3c2)cc1
InChIInChI=1S/C21H14F4O4/c1-2-9-27-14-5-3-12(4-6-14)20(26)28-15-7-8-16-13(10-15)11-17(22)19(18(16)23)29-21(24)25/h2-8,10-11,21H,1,9H2
InChIKeySHYAOVUFLLWWMZ-UHFFFAOYSA-N
MW406.33 g/mol
LogP5.50
Rot. Bonds7

About [6-(difluoromethoxy)-5,7-difluoronaphthalen-2-yl] 4-prop-2-enoxybenzoate

[6-(difluoromethoxy)-5,7-difluoronaphthalen-2-yl] 4-prop-2-enoxybenzoate (PubChem CID 139855341) has the molecular formula C21H14F4O4 and a molecular weight of 406.33 g/mol. Its IUPAC name is [6-(difluoromethoxy)-5,7-difluoronaphthalen-2-yl] 4-prop-2-enoxybenzoate.

Molecular Properties

Compound Name[6-(difluoromethoxy)-5,7-difluoronaphthalen-2-yl] 4-prop-2-enoxybenzoate
PubChem CID139855341
Molecular FormulaC21H14F4O4
Molecular Weight406.33 g/mol
Exact Mass406.08
IUPAC Name[6-(difluoromethoxy)-5,7-difluoronaphthalen-2-yl] 4-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(C(=O)Oc2ccc3c(F)c(OC(F)F)c(F)cc3c2)cc1
InChIInChI=1S/C21H14F4O4/c1-2-9-27-14-5-3-12(4-6-14)20(26)28-15-7-8-16-13(10-15)11-17(22)19(18(16)23)29-21(24)25/h2-8,10-11,21H,1,9H2
InChIKeySHYAOVUFLLWWMZ-UHFFFAOYSA-N
XLogP5.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.33
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5,7-difluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-but-3-enylbenzoate
CID 139856179
(4-prop-2-enoxyphenyl) 6,7-difluoronaphthalene-2-carboxylate
CID 139854089
(4-prop-2-enoxyphenyl) 4-prop-2-enoxybenzoate
CID 70257888
[6-(2,2-difluoroethenyl)-5,7-difluoronaphthalen-2-yl] 2,6-difluoro-4-prop-2-enoxybenzoate
CID 139856559
(5,6-difluoronaphthalen-2-yl) 2-fluoro-4-prop-2-enoxybenzoate
CID 139854403
[4-(4-methoxyphenoxy)carbonylphenyl] 4-prop-2-enoxybenzoate
CID 18368747
(4-prop-2-enoxyphenyl) 4-methoxybenzoate
CID 71332396
(2-fluoro-4-prop-2-enoxyphenyl) 5,6-difluoronaphthalene-2-carboxylate
CID 139854167
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoxyphenyl)benzoate
CID 19853406
1,2,3-trifluoro-6-[2-[4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857257
[4-(prop-2-enoyloxymethoxy)phenyl] 6-(4-prop-2-enoxybenzoyl)oxynaphthalene-2-carboxylate
CID 58471406
6-[(2,6-difluoro-4-prop-2-enoxyphenyl)-difluoromethoxy]-1,2,3-trifluoronaphthalene
CID 139854100

Frequently Asked Questions

What is the IUPAC name of [6-(difluoromethoxy)-5,7-difluoronaphthalen-2-yl] 4-prop-2-enoxybenzoate?
The IUPAC name of [6-(difluoromethoxy)-5,7-difluoronaphthalen-2-yl] 4-prop-2-enoxybenzoate (CID 139855341) is [6-(difluoromethoxy)-5,7-difluoronaphthalen-2-yl] 4-prop-2-enoxybenzoate.
What is the SMILES notation for [6-(difluoromethoxy)-5,7-difluoronaphthalen-2-yl] 4-prop-2-enoxybenzoate?
The canonical SMILES for [6-(difluoromethoxy)-5,7-difluoronaphthalen-2-yl] 4-prop-2-enoxybenzoate is C=CCOc1ccc(C(=O)Oc2ccc3c(F)c(OC(F)F)c(F)cc3c2)cc1.
What is the InChIKey of [6-(difluoromethoxy)-5,7-difluoronaphthalen-2-yl] 4-prop-2-enoxybenzoate?
The InChIKey is SHYAOVUFLLWWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4O4/c1-2-9-27-14-5-3-12(4-6-14)20(26)28-15-7-8-16-13(10-15)11-17(22)19(18(16)23)29-21(24)25/h2-8,10-11,21H,1,9H2.
What are the key properties of [6-(difluoromethoxy)-5,7-difluoronaphthalen-2-yl] 4-prop-2-enoxybenzoate?
[6-(difluoromethoxy)-5,7-difluoronaphthalen-2-yl] 4-prop-2-enoxybenzoate has a molecular weight of 406.33 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(difluoromethoxy)-5,7-difluoronaphthalen-2-yl] 4-prop-2-enoxybenzoate is sourced from PubChem (CID 139855341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).