ethyl 3-[5-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]furan-2-yl]benzoate

C21H18Cl2N2O3 — CID 19060019

IUPACethyl 3-[5-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(/C=N/NCc3c(Cl)cccc3Cl)o2)c1
InChIInChI=1S/C21H18Cl2N2O3/c1-2-27-21(26)15-6-3-5-14(11-15)20-10-9-16(28-20)12-24-25-13-17-18(22)7-4-8-19(17)23/h3-12,25H,2,13H2,1H3/b24-12+
InChIKeyUOSZIYZGSPVWKU-WYMPLXKRSA-N
MW417.29 g/mol
LogP5.55
Rot. Bonds7

About ethyl 3-[5-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]furan-2-yl]benzoate

ethyl 3-[5-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]furan-2-yl]benzoate (PubChem CID 19060019) has the molecular formula C21H18Cl2N2O3 and a molecular weight of 417.29 g/mol. Its IUPAC name is ethyl 3-[5-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[5-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]furan-2-yl]benzoate
PubChem CID19060019
Molecular FormulaC21H18Cl2N2O3
Molecular Weight417.29 g/mol
Exact Mass416.07
IUPAC Nameethyl 3-[5-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(/C=N/NCc3c(Cl)cccc3Cl)o2)c1
InChIInChI=1S/C21H18Cl2N2O3/c1-2-27-21(26)15-6-3-5-14(11-15)20-10-9-16(28-20)12-24-25-13-17-18(22)7-4-8-19(17)23/h3-12,25H,2,13H2,1H3/b24-12+
InChIKeyUOSZIYZGSPVWKU-WYMPLXKRSA-N
XLogP5.55
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.29
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[5-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]furan-2-yl]benzoate with MolForge

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Related Compounds

N-[(E)-[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19060006
ethyl 3-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126150014
ethyl 3-[5-[[(2-methoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 3598740
ethyl 3-[5-[(Z)-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 94846269
ethyl 3-[5-[(Z)-[[2-(cyclohexylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126384361
ethyl 3-[5-[(Z)-[[(2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methylpentanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126159522
methyl 3-[5-[(Z)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 6255875
ethyl 2-chloro-5-[5-[(Z)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]furan-2-yl]benzoate
CID 92658239
ethyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate
CID 50887305
ethyl 3-[5-[(Z)-[(2-methoxy-5-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126184157
ethyl 3-[5-(2-nitroethenyl)furan-2-yl]benzoate
CID 897550
ethyl 4-[[2-[2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 2272375

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 3-[5-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]furan-2-yl]benzoate (CID 19060019) is ethyl 3-[5-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 3-[5-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 3-[5-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]furan-2-yl]benzoate is CCOC(=O)c1cccc(-c2ccc(/C=N/NCc3c(Cl)cccc3Cl)o2)c1.
What is the InChIKey of ethyl 3-[5-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]furan-2-yl]benzoate?
The InChIKey is UOSZIYZGSPVWKU-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H18Cl2N2O3/c1-2-27-21(26)15-6-3-5-14(11-15)20-10-9-16(28-20)12-24-25-13-17-18(22)7-4-8-19(17)23/h3-12,25H,2,13H2,1H3/b24-12+.
What are the key properties of ethyl 3-[5-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]furan-2-yl]benzoate?
ethyl 3-[5-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]furan-2-yl]benzoate has a molecular weight of 417.29 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 19060019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).