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

C22H12F6O3 — CID 139856559

IUPAC[6-(2,2-difluoroethenyl)-5,7-difluoronaphthalen-2-yl] 2,6-difluoro-4-prop-2-enoxybenzoate
SMILESC=CCOc1cc(F)c(C(=O)Oc2ccc3c(F)c(C=C(F)F)c(F)cc3c2)c(F)c1
InChIInChI=1S/C22H12F6O3/c1-2-5-30-13-8-17(24)20(18(25)9-13)22(29)31-12-3-4-14-11(6-12)7-16(23)15(21(14)28)10-19(26)27/h2-4,6-10H,1,5H2
InChIKeyMSABRNOWVRKJAZ-UHFFFAOYSA-N
MW438.32 g/mol
LogP6.42
Rot. Bonds6

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

[6-(2,2-difluoroethenyl)-5,7-difluoronaphthalen-2-yl] 2,6-difluoro-4-prop-2-enoxybenzoate (PubChem CID 139856559) has the molecular formula C22H12F6O3 and a molecular weight of 438.32 g/mol. Its IUPAC name is [6-(2,2-difluoroethenyl)-5,7-difluoronaphthalen-2-yl] 2,6-difluoro-4-prop-2-enoxybenzoate.

Molecular Properties

Compound Name[6-(2,2-difluoroethenyl)-5,7-difluoronaphthalen-2-yl] 2,6-difluoro-4-prop-2-enoxybenzoate
PubChem CID139856559
Molecular FormulaC22H12F6O3
Molecular Weight438.32 g/mol
Exact Mass438.07
IUPAC Name[6-(2,2-difluoroethenyl)-5,7-difluoronaphthalen-2-yl] 2,6-difluoro-4-prop-2-enoxybenzoate
SMILESC=CCOc1cc(F)c(C(=O)Oc2ccc3c(F)c(C=C(F)F)c(F)cc3c2)c(F)c1
InChIInChI=1S/C22H12F6O3/c1-2-5-30-13-8-17(24)20(18(25)9-13)22(29)31-12-3-4-14-11(6-12)7-16(23)15(21(14)28)10-19(26)27/h2-4,6-10H,1,5H2
InChIKeyMSABRNOWVRKJAZ-UHFFFAOYSA-N
XLogP6.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.32
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[6-(2,2-difluoroethenyl)-5,7-difluoronaphthalen-2-yl] 4-but-2-enoxy-2,6-difluorobenzoate
CID 139855848
(5,6-difluoronaphthalen-2-yl) 2-fluoro-4-prop-2-enoxybenzoate
CID 139854403
[6-(difluoromethoxy)-5,7-difluoronaphthalen-2-yl] 4-prop-2-enoxybenzoate
CID 139855341
6-[(2,6-difluoro-4-prop-2-enoxyphenyl)-difluoromethoxy]-1,2,3-trifluoronaphthalene
CID 139854100
(4-prop-2-enoxyphenyl) 6,7-difluoronaphthalene-2-carboxylate
CID 139854089
(5-fluoronaphthalen-2-yl) 4-but-3-enyl-2,6-difluorobenzoate
CID 139853907
1,2,3-trifluoro-6-[2-[4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857257
(2-fluoro-4-prop-2-enoxyphenyl) 5,6-difluoronaphthalene-2-carboxylate
CID 139854167
6-(4-but-3-enyl-2-fluorophenyl)-2-(2,2-difluoroethenyl)-1,3-difluoronaphthalene
CID 139856030
[5,7-difluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-but-3-enylbenzoate
CID 139856179
[4-(2,6-difluoro-4-propoxybenzoyl)oxyphenyl] 2,6-difluoro-4-propoxybenzoate
CID 102521110
2-(2,2-difluoroethenyl)-6-[4-(2,6-difluoro-4-prop-2-enoxyphenyl)-2-fluorophenyl]-1-fluoronaphthalene
CID 139856163

Frequently Asked Questions

What is the IUPAC name of [6-(2,2-difluoroethenyl)-5,7-difluoronaphthalen-2-yl] 2,6-difluoro-4-prop-2-enoxybenzoate?
The IUPAC name of [6-(2,2-difluoroethenyl)-5,7-difluoronaphthalen-2-yl] 2,6-difluoro-4-prop-2-enoxybenzoate (CID 139856559) is [6-(2,2-difluoroethenyl)-5,7-difluoronaphthalen-2-yl] 2,6-difluoro-4-prop-2-enoxybenzoate.
What is the SMILES notation for [6-(2,2-difluoroethenyl)-5,7-difluoronaphthalen-2-yl] 2,6-difluoro-4-prop-2-enoxybenzoate?
The canonical SMILES for [6-(2,2-difluoroethenyl)-5,7-difluoronaphthalen-2-yl] 2,6-difluoro-4-prop-2-enoxybenzoate is C=CCOc1cc(F)c(C(=O)Oc2ccc3c(F)c(C=C(F)F)c(F)cc3c2)c(F)c1.
What is the InChIKey of [6-(2,2-difluoroethenyl)-5,7-difluoronaphthalen-2-yl] 2,6-difluoro-4-prop-2-enoxybenzoate?
The InChIKey is MSABRNOWVRKJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F6O3/c1-2-5-30-13-8-17(24)20(18(25)9-13)22(29)31-12-3-4-14-11(6-12)7-16(23)15(21(14)28)10-19(26)27/h2-4,6-10H,1,5H2.
What are the key properties of [6-(2,2-difluoroethenyl)-5,7-difluoronaphthalen-2-yl] 2,6-difluoro-4-prop-2-enoxybenzoate?
[6-(2,2-difluoroethenyl)-5,7-difluoronaphthalen-2-yl] 2,6-difluoro-4-prop-2-enoxybenzoate has a molecular weight of 438.32 g/mol, XLogP of 6.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,2-difluoroethenyl)-5,7-difluoronaphthalen-2-yl] 2,6-difluoro-4-prop-2-enoxybenzoate is sourced from PubChem (CID 139856559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).