[2-hydroxy-3-[3-[4-[(4-methoxyphenyl)methyl]phenoxy]-2-(2,2,2-trifluoroacetyl)oxypropoxy]propyl] prop-2-enoate

C25H27F3O8 — CID 118443193

IUPAC[2-hydroxy-3-[3-[4-[(4-methoxyphenyl)methyl]phenoxy]-2-(2,2,2-trifluoroacetyl)oxypropoxy]propyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)COCC(COc1ccc(Cc2ccc(OC)cc2)cc1)OC(=O)C(F)(F)F
InChIInChI=1S/C25H27F3O8/c1-3-23(30)35-14-19(29)13-33-15-22(36-24(31)25(26,27)28)16-34-21-10-6-18(7-11-21)12-17-4-8-20(32-2)9-5-17/h3-11,19,22,29H,1,12-16H2,2H3
InChIKeyABLDCZDMIBCDDO-UHFFFAOYSA-N
MW512.48 g/mol
LogP3.25
Rot. Bonds14

About [2-hydroxy-3-[3-[4-[(4-methoxyphenyl)methyl]phenoxy]-2-(2,2,2-trifluoroacetyl)oxypropoxy]propyl] prop-2-enoate

[2-hydroxy-3-[3-[4-[(4-methoxyphenyl)methyl]phenoxy]-2-(2,2,2-trifluoroacetyl)oxypropoxy]propyl] prop-2-enoate (PubChem CID 118443193) has the molecular formula C25H27F3O8 and a molecular weight of 512.48 g/mol. Its IUPAC name is [2-hydroxy-3-[3-[4-[(4-methoxyphenyl)methyl]phenoxy]-2-(2,2,2-trifluoroacetyl)oxypropoxy]propyl] prop-2-enoate.

Molecular Properties

Compound Name[2-hydroxy-3-[3-[4-[(4-methoxyphenyl)methyl]phenoxy]-2-(2,2,2-trifluoroacetyl)oxypropoxy]propyl] prop-2-enoate
PubChem CID118443193
Molecular FormulaC25H27F3O8
Molecular Weight512.48 g/mol
Exact Mass512.17
IUPAC Name[2-hydroxy-3-[3-[4-[(4-methoxyphenyl)methyl]phenoxy]-2-(2,2,2-trifluoroacetyl)oxypropoxy]propyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)COCC(COc1ccc(Cc2ccc(OC)cc2)cc1)OC(=O)C(F)(F)F
InChIInChI=1S/C25H27F3O8/c1-3-23(30)35-14-19(29)13-33-15-22(36-24(31)25(26,27)28)16-34-21-10-6-18(7-11-21)12-17-4-8-20(32-2)9-5-17/h3-11,19,22,29H,1,12-16H2,2H3
InChIKeyABLDCZDMIBCDDO-UHFFFAOYSA-N
XLogP3.25
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.48
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-hydroxy-3-[4-[[4-(2-hydroxy-3-methoxypropoxy)phenyl]methyl]phenoxy]propyl] prop-2-enoate
CID 118443194
4-[3-(4-methoxyphenoxy)-2-prop-2-enoyloxypropoxy]butyl prop-2-enoate
CID 145123352
[1-(4-benzylphenoxy)-3-methoxypropan-2-yl] prop-2-enoate
CID 142355257
[3-(4-fluorophenoxy)-2-hydroxypropyl] prop-2-enoate
CID 139559416
[1-[4-[2-[4-[2-(2-bromo-2-methylpropanoyl)oxy-3-prop-2-enoyloxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl] 2-bromo-2-methylpropanoate
CID 165161414
4-[2,3-di(prop-2-enoyloxy)propoxy]benzoic acid
CID 122419882
[2-hydroxy-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]propyl] prop-2-enoate;methane
CID 158073431
[3-[4-[2-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate
CID 166781676
1-O-(4-methoxyphenyl) 4-O-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate
CID 122417154
[3-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]sulfanylphenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 59739137
[3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate
CID 23517808
[3-[4-[2-[4-(3-buta-1,3-dien-2-yloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate
CID 58121998

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[3-[4-[(4-methoxyphenyl)methyl]phenoxy]-2-(2,2,2-trifluoroacetyl)oxypropoxy]propyl] prop-2-enoate?
The IUPAC name of [2-hydroxy-3-[3-[4-[(4-methoxyphenyl)methyl]phenoxy]-2-(2,2,2-trifluoroacetyl)oxypropoxy]propyl] prop-2-enoate (CID 118443193) is [2-hydroxy-3-[3-[4-[(4-methoxyphenyl)methyl]phenoxy]-2-(2,2,2-trifluoroacetyl)oxypropoxy]propyl] prop-2-enoate.
What is the SMILES notation for [2-hydroxy-3-[3-[4-[(4-methoxyphenyl)methyl]phenoxy]-2-(2,2,2-trifluoroacetyl)oxypropoxy]propyl] prop-2-enoate?
The canonical SMILES for [2-hydroxy-3-[3-[4-[(4-methoxyphenyl)methyl]phenoxy]-2-(2,2,2-trifluoroacetyl)oxypropoxy]propyl] prop-2-enoate is C=CC(=O)OCC(O)COCC(COc1ccc(Cc2ccc(OC)cc2)cc1)OC(=O)C(F)(F)F.
What is the InChIKey of [2-hydroxy-3-[3-[4-[(4-methoxyphenyl)methyl]phenoxy]-2-(2,2,2-trifluoroacetyl)oxypropoxy]propyl] prop-2-enoate?
The InChIKey is ABLDCZDMIBCDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3O8/c1-3-23(30)35-14-19(29)13-33-15-22(36-24(31)25(26,27)28)16-34-21-10-6-18(7-11-21)12-17-4-8-20(32-2)9-5-17/h3-11,19,22,29H,1,12-16H2,2H3.
What are the key properties of [2-hydroxy-3-[3-[4-[(4-methoxyphenyl)methyl]phenoxy]-2-(2,2,2-trifluoroacetyl)oxypropoxy]propyl] prop-2-enoate?
[2-hydroxy-3-[3-[4-[(4-methoxyphenyl)methyl]phenoxy]-2-(2,2,2-trifluoroacetyl)oxypropoxy]propyl] prop-2-enoate has a molecular weight of 512.48 g/mol, XLogP of 3.25, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[3-[4-[(4-methoxyphenyl)methyl]phenoxy]-2-(2,2,2-trifluoroacetyl)oxypropoxy]propyl] prop-2-enoate is sourced from PubChem (CID 118443193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).