butyl 4-[5-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate

C23H23N3O4 — CID 126069847

IUPACbutyl 4-[5-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
SMILESCCCCOC(=O)c1ccc(-c2ccc(/C=N\NC(=O)Nc3ccccc3)o2)cc1
InChIInChI=1S/C23H23N3O4/c1-2-3-15-29-22(27)18-11-9-17(10-12-18)21-14-13-20(30-21)16-24-26-23(28)25-19-7-5-4-6-8-19/h4-14,16H,2-3,15H2,1H3,(H2,25,26,28)/b24-16-
InChIKeyLHYOIZUAAHEDCM-JLPGSUDCSA-N
MW405.45 g/mol
LogP5.06
Rot. Bonds8

About butyl 4-[5-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate

butyl 4-[5-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate (PubChem CID 126069847) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is butyl 4-[5-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namebutyl 4-[5-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
PubChem CID126069847
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Namebutyl 4-[5-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
SMILESCCCCOC(=O)c1ccc(-c2ccc(/C=N\NC(=O)Nc3ccccc3)o2)cc1
InChIInChI=1S/C23H23N3O4/c1-2-3-15-29-22(27)18-11-9-17(10-12-18)21-14-13-20(30-21)16-24-26-23(28)25-19-7-5-4-6-8-19/h4-14,16H,2-3,15H2,1H3,(H2,25,26,28)/b24-16-
InChIKeyLHYOIZUAAHEDCM-JLPGSUDCSA-N
XLogP5.06
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.45
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-[5-[(methylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 3475419
ethyl 4-[5-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 9179490
ethyl 4-[5-[(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 840770
ethyl 4-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 57360938
methyl 2-[5-[(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 4271764
methyl 4-chloro-3-[5-[(E)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 6876381
butyl 4-[5-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 126069717
butyl 4-[5-[(E)-2-nitroethenyl]furan-2-yl]benzoate
CID 126069321
1-ethylsulfanyl-3-[(E)-(5-phenylfuran-2-yl)methylideneamino]urea
CID 22299686
butyl 4-[(2-methyl-5-phenylfuran-3-carbonyl)amino]benzoate
CID 16650686
ethyl 4-[[2-[2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 2272375
butyl 4-[[2-[(Z)-benzylideneamino]oxyacetyl]amino]benzoate
CID 7644073

Frequently Asked Questions

What is the IUPAC name of butyl 4-[5-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate?
The IUPAC name of butyl 4-[5-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate (CID 126069847) is butyl 4-[5-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate.
What is the SMILES notation for butyl 4-[5-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate?
The canonical SMILES for butyl 4-[5-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate is CCCCOC(=O)c1ccc(-c2ccc(/C=N\NC(=O)Nc3ccccc3)o2)cc1.
What is the InChIKey of butyl 4-[5-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate?
The InChIKey is LHYOIZUAAHEDCM-JLPGSUDCSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-2-3-15-29-22(27)18-11-9-17(10-12-18)21-14-13-20(30-21)16-24-26-23(28)25-19-7-5-4-6-8-19/h4-14,16H,2-3,15H2,1H3,(H2,25,26,28)/b24-16-.
What are the key properties of butyl 4-[5-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate?
butyl 4-[5-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate has a molecular weight of 405.45 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[5-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 126069847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).