[2-[(E)-3-[2-(4-methoxybenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate

C26H22N2O5 — CID 126040700

IUPAC[2-[(E)-3-[2-(4-methoxybenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
SMILESCOc1ccc(C(=O)NNC(=O)/C=C/c2ccccc2OC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C26H22N2O5/c1-32-22-15-12-21(13-16-22)26(31)28-27-24(29)17-14-20-9-5-6-10-23(20)33-25(30)18-11-19-7-3-2-4-8-19/h2-18H,1H3,(H,27,29)(H,28,31)/b17-14+,18-11+
InChIKeyQDOAJJKMNBXIBE-XWWDOVJKSA-N
MW442.47 g/mol
LogP3.79
Rot. Bonds7

About [2-[(E)-3-[2-(4-methoxybenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate

[2-[(E)-3-[2-(4-methoxybenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate (PubChem CID 126040700) has the molecular formula C26H22N2O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is [2-[(E)-3-[2-(4-methoxybenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[(E)-3-[2-(4-methoxybenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
PubChem CID126040700
Molecular FormulaC26H22N2O5
Molecular Weight442.47 g/mol
Exact Mass442.15
IUPAC Name[2-[(E)-3-[2-(4-methoxybenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
SMILESCOc1ccc(C(=O)NNC(=O)/C=C/c2ccccc2OC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C26H22N2O5/c1-32-22-15-12-21(13-16-22)26(31)28-27-24(29)17-14-20-9-5-6-10-23(20)33-25(30)18-11-19-7-3-2-4-8-19/h2-18H,1H3,(H,27,29)(H,28,31)/b17-14+,18-11+
InChIKeyQDOAJJKMNBXIBE-XWWDOVJKSA-N
XLogP3.79
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N'-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]benzohydrazide
CID 926990
[2-[(E)-3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126035920
[2-[(E)-3-oxo-3-[2-[4-[(2-phenylacetyl)amino]benzoyl]hydrazinyl]prop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126040445
[2-[(E)-3-[2-(naphthalene-1-carbonyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126043197
[4-bromo-2-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6074258
N'-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]benzohydrazide
CID 4789480
3-iodo-4-methoxy-N'-[(E)-3-phenylprop-2-enoyl]benzohydrazide
CID 6118091
(4-benzoylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 43910920
4-methoxy-N'-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]benzohydrazide
CID 7948325
(E)-3-(4-methoxyphenyl)-N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406103
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] (E)-3-phenylprop-2-enoate
CID 126233950
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 8864248

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-3-[2-(4-methoxybenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-[(E)-3-[2-(4-methoxybenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate (CID 126040700) is [2-[(E)-3-[2-(4-methoxybenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-[(E)-3-[2-(4-methoxybenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-[(E)-3-[2-(4-methoxybenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate is COc1ccc(C(=O)NNC(=O)/C=C/c2ccccc2OC(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of [2-[(E)-3-[2-(4-methoxybenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate?
The InChIKey is QDOAJJKMNBXIBE-XWWDOVJKSA-N. The full InChI is InChI=1S/C26H22N2O5/c1-32-22-15-12-21(13-16-22)26(31)28-27-24(29)17-14-20-9-5-6-10-23(20)33-25(30)18-11-19-7-3-2-4-8-19/h2-18H,1H3,(H,27,29)(H,28,31)/b17-14+,18-11+.
What are the key properties of [2-[(E)-3-[2-(4-methoxybenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate?
[2-[(E)-3-[2-(4-methoxybenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate has a molecular weight of 442.47 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-3-[2-(4-methoxybenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 126040700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).