dimethyl 2-[1-[4-[(E)-3-benzoyloxyprop-1-enyl]phenyl]prop-2-enyl]propanedioate

C24H24O6 — CID 101464221

IUPACdimethyl 2-[1-[4-[(E)-3-benzoyloxyprop-1-enyl]phenyl]prop-2-enyl]propanedioate
SMILESC=CC(c1ccc(/C=C/COC(=O)c2ccccc2)cc1)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C24H24O6/c1-4-20(21(23(26)28-2)24(27)29-3)18-14-12-17(13-15-18)9-8-16-30-22(25)19-10-6-5-7-11-19/h4-15,20-21H,1,16H2,2-3H3/b9-8+
InChIKeyOBSUIODRJXFLSN-CMDGGOBGSA-N
MW408.45 g/mol
LogP3.79
Rot. Bonds9

About dimethyl 2-[1-[4-[(E)-3-benzoyloxyprop-1-enyl]phenyl]prop-2-enyl]propanedioate

dimethyl 2-[1-[4-[(E)-3-benzoyloxyprop-1-enyl]phenyl]prop-2-enyl]propanedioate (PubChem CID 101464221) has the molecular formula C24H24O6 and a molecular weight of 408.45 g/mol. Its IUPAC name is dimethyl 2-[1-[4-[(E)-3-benzoyloxyprop-1-enyl]phenyl]prop-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[1-[4-[(E)-3-benzoyloxyprop-1-enyl]phenyl]prop-2-enyl]propanedioate
PubChem CID101464221
Molecular FormulaC24H24O6
Molecular Weight408.45 g/mol
Exact Mass408.16
IUPAC Namedimethyl 2-[1-[4-[(E)-3-benzoyloxyprop-1-enyl]phenyl]prop-2-enyl]propanedioate
SMILESC=CC(c1ccc(/C=C/COC(=O)c2ccccc2)cc1)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C24H24O6/c1-4-20(21(23(26)28-2)24(27)29-3)18-14-12-17(13-15-18)9-8-16-30-22(25)19-10-6-5-7-11-19/h4-15,20-21H,1,16H2,2-3H3/b9-8+
InChIKeyOBSUIODRJXFLSN-CMDGGOBGSA-N
XLogP3.79
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-phenylprop-2-enyl 4-formylbenzoate
CID 163212040
[(Z)-3-phenylprop-2-enyl] 4-hydroxybenzoate
CID 97380584
3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl benzoate
CID 54240947
[(E)-3-phenylprop-2-enyl] 4-chlorobenzoate
CID 5372534
3-phenylprop-2-enyl 3-hydroxybenzoate
CID 71953563
dimethyl 2-[(E)-4-methoxy-1-phenylbut-2-enyl]propanedioate
CID 12030871
dimethyl 2-[(E)-1-(4-chlorophenyl)-3-phenylprop-2-enyl]propanedioate
CID 102041385
[(E)-but-2-enyl] benzoate
CID 5352600
formic acid;prop-2-enyl benzoate
CID 174813743
2-hydroxy-1,2-diphenylethanone;[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] benzoate
CID 146458266
[(E)-3-phenylprop-2-enyl] 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonylpent-4-enoate
CID 101435769
dimethyl 2-(2-oxo-1-phenylethyl)propanedioate
CID 10933918

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[1-[4-[(E)-3-benzoyloxyprop-1-enyl]phenyl]prop-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[1-[4-[(E)-3-benzoyloxyprop-1-enyl]phenyl]prop-2-enyl]propanedioate (CID 101464221) is dimethyl 2-[1-[4-[(E)-3-benzoyloxyprop-1-enyl]phenyl]prop-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[1-[4-[(E)-3-benzoyloxyprop-1-enyl]phenyl]prop-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[1-[4-[(E)-3-benzoyloxyprop-1-enyl]phenyl]prop-2-enyl]propanedioate is C=CC(c1ccc(/C=C/COC(=O)c2ccccc2)cc1)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[1-[4-[(E)-3-benzoyloxyprop-1-enyl]phenyl]prop-2-enyl]propanedioate?
The InChIKey is OBSUIODRJXFLSN-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H24O6/c1-4-20(21(23(26)28-2)24(27)29-3)18-14-12-17(13-15-18)9-8-16-30-22(25)19-10-6-5-7-11-19/h4-15,20-21H,1,16H2,2-3H3/b9-8+.
What are the key properties of dimethyl 2-[1-[4-[(E)-3-benzoyloxyprop-1-enyl]phenyl]prop-2-enyl]propanedioate?
dimethyl 2-[1-[4-[(E)-3-benzoyloxyprop-1-enyl]phenyl]prop-2-enyl]propanedioate has a molecular weight of 408.45 g/mol, XLogP of 3.79, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[1-[4-[(E)-3-benzoyloxyprop-1-enyl]phenyl]prop-2-enyl]propanedioate is sourced from PubChem (CID 101464221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).