[5-formyl-2-[2-(3-phenylprop-2-enoyloxymethyl)oxiran-2-yl]phenyl] 2-methylpropanoate

C23H22O6 — CID 162965101

IUPAC[5-formyl-2-[2-(3-phenylprop-2-enoyloxymethyl)oxiran-2-yl]phenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1cc(C=O)ccc1C1(COC(=O)C=Cc2ccccc2)CO1
InChIInChI=1S/C23H22O6/c1-16(2)22(26)29-20-12-18(13-24)8-10-19(20)23(15-28-23)14-27-21(25)11-9-17-6-4-3-5-7-17/h3-13,16H,14-15H2,1-2H3
InChIKeyKMSNBZFNOORGQX-UHFFFAOYSA-N
MW394.42 g/mol
LogP3.54
Rot. Bonds8

About [5-formyl-2-[2-(3-phenylprop-2-enoyloxymethyl)oxiran-2-yl]phenyl] 2-methylpropanoate

[5-formyl-2-[2-(3-phenylprop-2-enoyloxymethyl)oxiran-2-yl]phenyl] 2-methylpropanoate (PubChem CID 162965101) has the molecular formula C23H22O6 and a molecular weight of 394.42 g/mol. Its IUPAC name is [5-formyl-2-[2-(3-phenylprop-2-enoyloxymethyl)oxiran-2-yl]phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[5-formyl-2-[2-(3-phenylprop-2-enoyloxymethyl)oxiran-2-yl]phenyl] 2-methylpropanoate
PubChem CID162965101
Molecular FormulaC23H22O6
Molecular Weight394.42 g/mol
Exact Mass394.14
IUPAC Name[5-formyl-2-[2-(3-phenylprop-2-enoyloxymethyl)oxiran-2-yl]phenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1cc(C=O)ccc1C1(COC(=O)C=Cc2ccccc2)CO1
InChIInChI=1S/C23H22O6/c1-16(2)22(26)29-20-12-18(13-24)8-10-19(20)23(15-28-23)14-27-21(25)11-9-17-6-4-3-5-7-17/h3-13,16H,14-15H2,1-2H3
InChIKeyKMSNBZFNOORGQX-UHFFFAOYSA-N
XLogP3.54
TPSA82.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[5-methyl-2-[(2S)-2-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxiran-2-yl]phenyl] 2-methylpropanoate
CID 163187160
[5-(acetyloxymethyl)-2-[(2S)-2-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxiran-2-yl]phenyl] 2-methylpropanoate
CID 163195661
[2-[2-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate
CID 14427473
[2-[2-(hydroxymethyl)oxiran-2-yl]-5-methylphenyl] 2-methylpropanoate
CID 91995141
ethyl (E)-3-(3-formylphenyl)prop-2-enoate
CID 11310219
[5-methyl-2-[(2R)-2-(2-methylpropanoyloxymethyl)oxiran-2-yl]phenyl] (2S)-2-methylbutanoate
CID 38362523
[(2S)-2-[5-methoxy-4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate
CID 162965818
[2-(2,4-diacetyloxyphenyl)oxiran-2-yl]methyl 2-phenylacetate
CID 21189077
(4-formyl-2-methoxyphenyl) 2-methylpropanoate
CID 539829
(5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl (E)-3-phenylprop-2-enoate
CID 25172089
[9-(3-phenylprop-2-enoyloxymethyl)fluoren-9-yl]methyl 3-phenylprop-2-enoate
CID 66896982
[(E)-3-phenylprop-2-enyl] (E)-3-[3,4-di(propanoyloxy)phenyl]prop-2-enoate
CID 56847084

Frequently Asked Questions

What is the IUPAC name of [5-formyl-2-[2-(3-phenylprop-2-enoyloxymethyl)oxiran-2-yl]phenyl] 2-methylpropanoate?
The IUPAC name of [5-formyl-2-[2-(3-phenylprop-2-enoyloxymethyl)oxiran-2-yl]phenyl] 2-methylpropanoate (CID 162965101) is [5-formyl-2-[2-(3-phenylprop-2-enoyloxymethyl)oxiran-2-yl]phenyl] 2-methylpropanoate.
What is the SMILES notation for [5-formyl-2-[2-(3-phenylprop-2-enoyloxymethyl)oxiran-2-yl]phenyl] 2-methylpropanoate?
The canonical SMILES for [5-formyl-2-[2-(3-phenylprop-2-enoyloxymethyl)oxiran-2-yl]phenyl] 2-methylpropanoate is CC(C)C(=O)Oc1cc(C=O)ccc1C1(COC(=O)C=Cc2ccccc2)CO1.
What is the InChIKey of [5-formyl-2-[2-(3-phenylprop-2-enoyloxymethyl)oxiran-2-yl]phenyl] 2-methylpropanoate?
The InChIKey is KMSNBZFNOORGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O6/c1-16(2)22(26)29-20-12-18(13-24)8-10-19(20)23(15-28-23)14-27-21(25)11-9-17-6-4-3-5-7-17/h3-13,16H,14-15H2,1-2H3.
What are the key properties of [5-formyl-2-[2-(3-phenylprop-2-enoyloxymethyl)oxiran-2-yl]phenyl] 2-methylpropanoate?
[5-formyl-2-[2-(3-phenylprop-2-enoyloxymethyl)oxiran-2-yl]phenyl] 2-methylpropanoate has a molecular weight of 394.42 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-formyl-2-[2-(3-phenylprop-2-enoyloxymethyl)oxiran-2-yl]phenyl] 2-methylpropanoate is sourced from PubChem (CID 162965101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).