3-[2-[2,3-difluoro-4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-1,3-dioxan-5-yl]propyl 2-methylprop-2-enoate

C24H30F2O7 — CID 145217169

IUPAC3-[2-[2,3-difluoro-4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-1,3-dioxan-5-yl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCOc1ccc(C2OCC(CCCOC(=O)C(=C)C)CO2)c(F)c1F
InChIInChI=1S/C24H30F2O7/c1-15(2)22(27)30-10-5-7-17-13-32-24(33-14-17)18-8-9-19(21(26)20(18)25)29-11-6-12-31-23(28)16(3)4/h8-9,17,24H,1,3,5-7,10-14H2,2,4H3
InChIKeySBWZBUCWKCDNRF-UHFFFAOYSA-N
MW468.49 g/mol
LogP4.41
Rot. Bonds12

About 3-[2-[2,3-difluoro-4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-1,3-dioxan-5-yl]propyl 2-methylprop-2-enoate

3-[2-[2,3-difluoro-4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-1,3-dioxan-5-yl]propyl 2-methylprop-2-enoate (PubChem CID 145217169) has the molecular formula C24H30F2O7 and a molecular weight of 468.49 g/mol. Its IUPAC name is 3-[2-[2,3-difluoro-4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-1,3-dioxan-5-yl]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[2-[2,3-difluoro-4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-1,3-dioxan-5-yl]propyl 2-methylprop-2-enoate
PubChem CID145217169
Molecular FormulaC24H30F2O7
Molecular Weight468.49 g/mol
Exact Mass468.20
IUPAC Name3-[2-[2,3-difluoro-4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-1,3-dioxan-5-yl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCOc1ccc(C2OCC(CCCOC(=O)C(=C)C)CO2)c(F)c1F
InChIInChI=1S/C24H30F2O7/c1-15(2)22(27)30-10-5-7-17-13-32-24(33-14-17)18-8-9-19(21(26)20(18)25)29-11-6-12-31-23(28)16(3)4/h8-9,17,24H,1,3,5-7,10-14H2,2,4H3
InChIKeySBWZBUCWKCDNRF-UHFFFAOYSA-N
XLogP4.41
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-methoxyphenyl)-1,3-dioxan-5-yl]propyl 2-methylprop-2-enoate
CID 145217199
3-[4-[3-(5-hexyl-1,3-dioxan-2-yl)-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl]propyl 2-(methoxymethyl)prop-2-enoate
CID 146668716
6-[4-(5-dodecyl-1,3-dioxan-2-yl)pyridin-1-ium-1-yl]hexyl 2-methylprop-2-enoate
CID 101009950
6-[5-[2,3-difluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,3-dioxan-2-yl]hexyl prop-2-enoate
CID 145217143
2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane
CID 67734807
2,3-difluoro-4-(5-nonyl-1,3-dioxan-2-yl)phenol
CID 54271131
3-(4-propylcyclohexyl)propyl 2-methylprop-2-enoate
CID 59289014
2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene
CID 134358385
5-but-3-enyl-2-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]oxane
CID 58021228
2-(2,3-difluoro-4-octoxyphenyl)-5-(4-hexylphenyl)-1,3-dioxane
CID 86053402
2-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-5-nonyl-1,3-dioxane
CID 101035109
2-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-5-nonyl-1,3-dioxane
CID 101035110

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,3-difluoro-4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-1,3-dioxan-5-yl]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[2-[2,3-difluoro-4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-1,3-dioxan-5-yl]propyl 2-methylprop-2-enoate (CID 145217169) is 3-[2-[2,3-difluoro-4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-1,3-dioxan-5-yl]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[2-[2,3-difluoro-4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-1,3-dioxan-5-yl]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[2-[2,3-difluoro-4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-1,3-dioxan-5-yl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCOc1ccc(C2OCC(CCCOC(=O)C(=C)C)CO2)c(F)c1F.
What is the InChIKey of 3-[2-[2,3-difluoro-4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-1,3-dioxan-5-yl]propyl 2-methylprop-2-enoate?
The InChIKey is SBWZBUCWKCDNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2O7/c1-15(2)22(27)30-10-5-7-17-13-32-24(33-14-17)18-8-9-19(21(26)20(18)25)29-11-6-12-31-23(28)16(3)4/h8-9,17,24H,1,3,5-7,10-14H2,2,4H3.
What are the key properties of 3-[2-[2,3-difluoro-4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-1,3-dioxan-5-yl]propyl 2-methylprop-2-enoate?
3-[2-[2,3-difluoro-4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-1,3-dioxan-5-yl]propyl 2-methylprop-2-enoate has a molecular weight of 468.49 g/mol, XLogP of 4.41, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,3-difluoro-4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-1,3-dioxan-5-yl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 145217169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).