[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexyl]phenyl] 2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxole-4-carboxylate

C36H40F4O10 — CID 59513030

IUPAC[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexyl]phenyl] 2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxole-4-carboxylate
SMILESC=CC(=O)OCCCCCCOC1CCC(c2ccc(OC(=O)c3ccc(OCCCCOC(=O)C=C)c4c3OC(F)(F)O4)c(F)c2F)CC1
InChIInChI=1S/C36H40F4O10/c1-3-29(41)46-21-8-6-5-7-19-44-24-13-11-23(12-14-24)25-15-17-27(32(38)31(25)37)48-35(43)26-16-18-28(34-33(26)49-36(39,40)50-34)45-20-9-10-22-47-30(42)4-2/h3-4,15-18,23-24H,1-2,5-14,19-22H2
InChIKeyWLRDYPKDZWLZST-UHFFFAOYSA-N
MW708.70 g/mol
LogP7.73
Rot. Bonds19

About [2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexyl]phenyl] 2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxole-4-carboxylate

[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexyl]phenyl] 2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxole-4-carboxylate (PubChem CID 59513030) has the molecular formula C36H40F4O10 and a molecular weight of 708.70 g/mol. Its IUPAC name is [2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexyl]phenyl] 2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Name[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexyl]phenyl] 2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxole-4-carboxylate
PubChem CID59513030
Molecular FormulaC36H40F4O10
Molecular Weight708.70 g/mol
Exact Mass708.26
IUPAC Name[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexyl]phenyl] 2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxole-4-carboxylate
SMILESC=CC(=O)OCCCCCCOC1CCC(c2ccc(OC(=O)c3ccc(OCCCCOC(=O)C=C)c4c3OC(F)(F)O4)c(F)c2F)CC1
InChIInChI=1S/C36H40F4O10/c1-3-29(41)46-21-8-6-5-7-19-44-24-13-11-23(12-14-24)25-15-17-27(32(38)31(25)37)48-35(43)26-16-18-28(34-33(26)49-36(39,40)50-34)45-20-9-10-22-47-30(42)4-2/h3-4,15-18,23-24H,1-2,5-14,19-22H2
InChIKeyWLRDYPKDZWLZST-UHFFFAOYSA-N
XLogP7.73
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.70
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[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
6-[5-[2,3-difluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,3-dioxan-2-yl]hexyl prop-2-enoate
CID 145217143
[2,3-difluoro-4-[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxyphenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 158987086
bis[2,2-difluoro-7-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxy-1,3-benzodioxol-4-yl] benzene-1,4-dicarboxylate
CID 58776408
[4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]cyclohexyl] 4-butoxy-2,3-difluorobenzoate
CID 89431052
[4-[4-[2,3-difluoro-4-(1-hydroxyethyl)phenyl]cyclohexyl]-2,3-difluorophenyl] 4-ethoxy-2,3-difluorobenzoate
CID 88857201
(4-butoxy-2,3-difluorophenyl) 4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]-2,3-difluorobenzoate
CID 88856492
(2,2-difluoro-7-propoxy-1,3-benzodioxol-4-yl) 6-(2-prop-2-enoyloxyethyl)naphthalene-2-carboxylate
CID 58776453
6-[4-[2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,3-benzodioxol-4-yl]phenoxy]hexyl prop-2-enoate
CID 58776394
[4-(4-butoxy-3-fluorophenyl)cyclohexyl] 2,3-difluoro-4-(4-propoxycyclohexyl)benzoate
CID 89430293
[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl] 2,3-difluoro-4-hexoxybenzoate
CID 88856521
4-[[7-[[2,6-difluoro-4-[4-[4-[4-(7-oxonon-8-enyl)phenyl]butyl]phenyl]phenyl]-difluoromethoxy]-2,2-difluoro-1,3-benzodioxol-4-yl]oxy]butyl prop-2-enoate;[4-[2-[4-(2,2-difluoro-7-prop-2-enoyloxy-1,3-benzodioxol-4-yl)cyclohex-3-en-1-yl]-1,3-dioxan-5-yl]cyclohexyl]methyl prop-2-enoate;[2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxol-4-yl] 2,5-difluoro-4-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl]benzoate;[2,2-difluoro-7-(6-prop-2-enoyloxyhexoxy)-1,3-benzodioxol-4-yl] 4-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexyl]cyclohexane-1-carboxylate;[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]-2,3-bis(trifluoromethyl)phenyl] 2,2-difluoro-7-[2-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexyl]benzoyl]oxy-1,3-benzodioxole-4-carboxylate
CID 157183691

Frequently Asked Questions

What is the IUPAC name of [2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexyl]phenyl] 2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxole-4-carboxylate?
The IUPAC name of [2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexyl]phenyl] 2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxole-4-carboxylate (CID 59513030) is [2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexyl]phenyl] 2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for [2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexyl]phenyl] 2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for [2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexyl]phenyl] 2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxole-4-carboxylate is C=CC(=O)OCCCCCCOC1CCC(c2ccc(OC(=O)c3ccc(OCCCCOC(=O)C=C)c4c3OC(F)(F)O4)c(F)c2F)CC1.
What is the InChIKey of [2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexyl]phenyl] 2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxole-4-carboxylate?
The InChIKey is WLRDYPKDZWLZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F4O10/c1-3-29(41)46-21-8-6-5-7-19-44-24-13-11-23(12-14-24)25-15-17-27(32(38)31(25)37)48-35(43)26-16-18-28(34-33(26)49-36(39,40)50-34)45-20-9-10-22-47-30(42)4-2/h3-4,15-18,23-24H,1-2,5-14,19-22H2.
What are the key properties of [2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexyl]phenyl] 2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxole-4-carboxylate?
[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexyl]phenyl] 2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxole-4-carboxylate has a molecular weight of 708.70 g/mol, XLogP of 7.73, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexyl]phenyl] 2,2-difluoro-7-(4-prop-2-enoyloxybutoxy)-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 59513030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).