[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate

C20H20N2O6 — CID 2603030

IUPAC[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)NNC(=O)c2ccccc2)c(OC)c1
InChIInChI=1S/C20H20N2O6/c1-26-16-10-8-14(17(12-16)27-2)9-11-19(24)28-13-18(23)21-22-20(25)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,21,23)(H,22,25)/b11-9+
InChIKeyXGYHSFVUTGNMQQ-PKNBQFBNSA-N
MW384.39 g/mol
LogP1.72
Rot. Bonds7

About [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate

[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 2603030) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
PubChem CID2603030
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)NNC(=O)c2ccccc2)c(OC)c1
InChIInChI=1S/C20H20N2O6/c1-26-16-10-8-14(17(12-16)27-2)9-11-19(24)28-13-18(23)21-22-20(25)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,21,23)(H,22,25)/b11-9+
InChIKeyXGYHSFVUTGNMQQ-PKNBQFBNSA-N
XLogP1.72
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-benzamido-2-oxoethyl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653761
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7787992
[2-(2-carbamoylanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7788044
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 4541806
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 9286804
[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7787979
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850485
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 9286785
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate
CID 3878959
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-but-2-enoate
CID 2507898
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 4304363
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 2352329

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate (CID 2603030) is [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCC(=O)NNC(=O)c2ccccc2)c(OC)c1.
What is the InChIKey of [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is XGYHSFVUTGNMQQ-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-26-16-10-8-14(17(12-16)27-2)9-11-19(24)28-13-18(23)21-22-20(25)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,21,23)(H,22,25)/b11-9+.
What are the key properties of [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 384.39 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2603030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).