ethyl 4-[5-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate

C23H21N3O5 — CID 9179490

IUPACethyl 4-[5-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=N\NC(=O)C(=O)Nc3ccc(C)cc3)o2)cc1
InChIInChI=1S/C23H21N3O5/c1-3-30-23(29)17-8-6-16(7-9-17)20-13-12-19(31-20)14-24-26-22(28)21(27)25-18-10-4-15(2)5-11-18/h4-14H,3H2,1-2H3,(H,25,27)(H,26,28)/b24-14-
InChIKeyLULQQQKQLYTPQY-OYKKKHCWSA-N
MW419.44 g/mol
LogP3.52
Rot. Bonds6

About ethyl 4-[5-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate

ethyl 4-[5-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate (PubChem CID 9179490) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is ethyl 4-[5-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
PubChem CID9179490
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Nameethyl 4-[5-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=N\NC(=O)C(=O)Nc3ccc(C)cc3)o2)cc1
InChIInChI=1S/C23H21N3O5/c1-3-30-23(29)17-8-6-16(7-9-17)20-13-12-19(31-20)14-24-26-22(28)21(27)25-18-10-4-15(2)5-11-18/h4-14H,3H2,1-2H3,(H,25,27)(H,26,28)/b24-14-
InChIKeyLULQQQKQLYTPQY-OYKKKHCWSA-N
XLogP3.52
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 4-[5-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate with MolForge

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Related Compounds

ethyl 4-[[2-[2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 2272375
ethyl 4-[5-[(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 840770
ethyl 4-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 57360938
ethyl 4-[5-[(Z)-[[2-(2,5-dimethylphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126370415
ethyl 4-[5-[(Z)-[[2-(furan-2-ylmethylamino)-2-oxoacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 9352907
ethyl 4-[[(E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
CID 6070067
ethyl 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoate
CID 5343083
ethyl 4-[5-[[[2-(2,6-dimethylanilino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 3275052
butyl 4-[5-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 126069847
ethyl 4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoate
CID 9058207
ethyl 4-[[2-[(2E)-2-[[5-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]furan-2-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 98075359
ethyl 4-[[2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 21211618

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate (CID 9179490) is ethyl 4-[5-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(/C=N\NC(=O)C(=O)Nc3ccc(C)cc3)o2)cc1.
What is the InChIKey of ethyl 4-[5-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
The InChIKey is LULQQQKQLYTPQY-OYKKKHCWSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-3-30-23(29)17-8-6-16(7-9-17)20-13-12-19(31-20)14-24-26-22(28)21(27)25-18-10-4-15(2)5-11-18/h4-14H,3H2,1-2H3,(H,25,27)(H,26,28)/b24-14-.
What are the key properties of ethyl 4-[5-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate?
ethyl 4-[5-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate has a molecular weight of 419.44 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 9179490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).