(2,2-difluoro-7-propoxy-1,3-benzodioxol-4-yl) 6-(2-prop-2-enoyloxyethyl)naphthalene-2-carboxylate

C26H22F2O7 — CID 58776453

IUPAC(2,2-difluoro-7-propoxy-1,3-benzodioxol-4-yl) 6-(2-prop-2-enoyloxyethyl)naphthalene-2-carboxylate
SMILESC=CC(=O)OCCc1ccc2cc(C(=O)Oc3ccc(OCCC)c4c3OC(F)(F)O4)ccc2c1
InChIInChI=1S/C26H22F2O7/c1-3-12-31-20-9-10-21(24-23(20)34-26(27,28)35-24)33-25(30)19-8-7-17-14-16(5-6-18(17)15-19)11-13-32-22(29)4-2/h4-10,14-15H,2-3,11-13H2,1H3
InChIKeyYYOPNSXTMYUCPU-UHFFFAOYSA-N
MW484.45 g/mol
LogP5.44
Rot. Bonds9

About (2,2-difluoro-7-propoxy-1,3-benzodioxol-4-yl) 6-(2-prop-2-enoyloxyethyl)naphthalene-2-carboxylate

(2,2-difluoro-7-propoxy-1,3-benzodioxol-4-yl) 6-(2-prop-2-enoyloxyethyl)naphthalene-2-carboxylate (PubChem CID 58776453) has the molecular formula C26H22F2O7 and a molecular weight of 484.45 g/mol. Its IUPAC name is (2,2-difluoro-7-propoxy-1,3-benzodioxol-4-yl) 6-(2-prop-2-enoyloxyethyl)naphthalene-2-carboxylate.

Molecular Properties

Compound Name(2,2-difluoro-7-propoxy-1,3-benzodioxol-4-yl) 6-(2-prop-2-enoyloxyethyl)naphthalene-2-carboxylate
PubChem CID58776453
Molecular FormulaC26H22F2O7
Molecular Weight484.45 g/mol
Exact Mass484.13
IUPAC Name(2,2-difluoro-7-propoxy-1,3-benzodioxol-4-yl) 6-(2-prop-2-enoyloxyethyl)naphthalene-2-carboxylate
SMILESC=CC(=O)OCCc1ccc2cc(C(=O)Oc3ccc(OCCC)c4c3OC(F)(F)O4)ccc2c1
InChIInChI=1S/C26H22F2O7/c1-3-12-31-20-9-10-21(24-23(20)34-26(27,28)35-24)33-25(30)19-8-7-17-14-16(5-6-18(17)15-19)11-13-32-22(29)4-2/h4-10,14-15H,2-3,11-13H2,1H3
InChIKeyYYOPNSXTMYUCPU-UHFFFAOYSA-N
XLogP5.44
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.45
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,2-difluoro-7-propoxy-1,3-benzodioxol-4-yl) 6-(2-prop-2-enoyloxyethyl)naphthalene-2-carboxylate with MolForge

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Related Compounds

bis[2,2-difluoro-7-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxy-1,3-benzodioxol-4-yl] benzene-1,4-dicarboxylate
CID 58776408
[4-[4-[[2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxol-4-yl]oxycarbonyl]phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 58776212
(2,2-difluoro-7-propoxy-1,3-benzodioxol-4-yl) 6-(2-prop-2-enoyloxyethyl)naphthalene-2-carboxylate;[4-[4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]-2-fluorobenzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-[5-(2,5-dioxopyrrol-1-yl)pentoxy]-2-fluorobenzoate;[4-[4-(7-ethenoxyheptoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-(7-ethenoxyheptoxy)benzoate;[4-[3-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 3-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoate;[4-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-decoxy-2-fluorobenzoate;[4-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoate
CID 159256650
[2-methyl-4-(2-methyl-4-propylphenoxy)carbonylphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 118581891
[4-(4-ethylphenoxy)carbonylphenyl] 3-methoxy-4-(2-prop-2-enoyloxyethoxy)benzoate
CID 90268492
[4-(2-prop-2-enoyloxyethyl)phenyl] 4-methoxybenzoate
CID 145097179
[4-(4-decylphenoxy)carbonyl-2-methylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-nonylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158563934
[4-(4-hexylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 90265962
(2,4-dimethylphenyl) 6-(4-prop-2-enoyloxybutoxy)naphthalene-2-carboxylate
CID 90050408
[3-methyl-4-[6-(3-prop-2-enoyloxypropoxycarbonyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(3-prop-2-enoyloxypropoxycarbonyloxy)naphthalene-2-carboxylate
CID 59582788
[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-(8-prop-2-enoyloxyoctoxy)benzoate
CID 90266071
4-[6-[3-ethyl-4-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyphenoxy]carbonylnaphthalen-2-yl]oxybutyl 6-(8-prop-2-enoyloxyoctoxy)naphthalene-2-carboxylate
CID 59181147

Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-7-propoxy-1,3-benzodioxol-4-yl) 6-(2-prop-2-enoyloxyethyl)naphthalene-2-carboxylate?
The IUPAC name of (2,2-difluoro-7-propoxy-1,3-benzodioxol-4-yl) 6-(2-prop-2-enoyloxyethyl)naphthalene-2-carboxylate (CID 58776453) is (2,2-difluoro-7-propoxy-1,3-benzodioxol-4-yl) 6-(2-prop-2-enoyloxyethyl)naphthalene-2-carboxylate.
What is the SMILES notation for (2,2-difluoro-7-propoxy-1,3-benzodioxol-4-yl) 6-(2-prop-2-enoyloxyethyl)naphthalene-2-carboxylate?
The canonical SMILES for (2,2-difluoro-7-propoxy-1,3-benzodioxol-4-yl) 6-(2-prop-2-enoyloxyethyl)naphthalene-2-carboxylate is C=CC(=O)OCCc1ccc2cc(C(=O)Oc3ccc(OCCC)c4c3OC(F)(F)O4)ccc2c1.
What is the InChIKey of (2,2-difluoro-7-propoxy-1,3-benzodioxol-4-yl) 6-(2-prop-2-enoyloxyethyl)naphthalene-2-carboxylate?
The InChIKey is YYOPNSXTMYUCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2O7/c1-3-12-31-20-9-10-21(24-23(20)34-26(27,28)35-24)33-25(30)19-8-7-17-14-16(5-6-18(17)15-19)11-13-32-22(29)4-2/h4-10,14-15H,2-3,11-13H2,1H3.
What are the key properties of (2,2-difluoro-7-propoxy-1,3-benzodioxol-4-yl) 6-(2-prop-2-enoyloxyethyl)naphthalene-2-carboxylate?
(2,2-difluoro-7-propoxy-1,3-benzodioxol-4-yl) 6-(2-prop-2-enoyloxyethyl)naphthalene-2-carboxylate has a molecular weight of 484.45 g/mol, XLogP of 5.44, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-7-propoxy-1,3-benzodioxol-4-yl) 6-(2-prop-2-enoyloxyethyl)naphthalene-2-carboxylate is sourced from PubChem (CID 58776453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).