ethyl 5-[5-[(E)-[(2-aminobenzoyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoate

C21H18ClN3O4 — CID 21370945

IUPACethyl 5-[5-[(E)-[(2-aminobenzoyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoate
SMILESCCOC(=O)c1cc(-c2ccc(/C=N/NC(=O)c3ccccc3N)o2)ccc1Cl
InChIInChI=1S/C21H18ClN3O4/c1-2-28-21(27)16-11-13(7-9-17(16)22)19-10-8-14(29-19)12-24-25-20(26)15-5-3-4-6-18(15)23/h3-12H,2,23H2,1H3,(H,25,26)/b24-12+
InChIKeyGJYRGZSHVFYXRZ-WYMPLXKRSA-N
MW411.85 g/mol
LogP4.12
Rot. Bonds6

About ethyl 5-[5-[(E)-[(2-aminobenzoyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoate

ethyl 5-[5-[(E)-[(2-aminobenzoyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoate (PubChem CID 21370945) has the molecular formula C21H18ClN3O4 and a molecular weight of 411.85 g/mol. Its IUPAC name is ethyl 5-[5-[(E)-[(2-aminobenzoyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoate.

Molecular Properties

Compound Nameethyl 5-[5-[(E)-[(2-aminobenzoyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoate
PubChem CID21370945
Molecular FormulaC21H18ClN3O4
Molecular Weight411.85 g/mol
Exact Mass411.10
IUPAC Nameethyl 5-[5-[(E)-[(2-aminobenzoyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoate
SMILESCCOC(=O)c1cc(-c2ccc(/C=N/NC(=O)c3ccccc3N)o2)ccc1Cl
InChIInChI=1S/C21H18ClN3O4/c1-2-28-21(27)16-11-13(7-9-17(16)22)19-10-8-14(29-19)12-24-25-20(26)15-5-3-4-6-18(15)23/h3-12H,2,23H2,1H3,(H,25,26)/b24-12+
InChIKeyGJYRGZSHVFYXRZ-WYMPLXKRSA-N
XLogP4.12
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

ethyl 2-chloro-5-[5-[(Z)-[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126265441
methyl 3-[5-[(Z)-[(2-aminobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 6006584
ethyl 3-[5-[[(2-methoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 3598740
ethyl 2-chloro-5-[5-[(Z)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]furan-2-yl]benzoate
CID 92658239
2-chloro-5-[5-[(E)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 17246224
ethyl 4-[[2-[2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 2272375
2-chloro-4-[5-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126048390
(2-chlorophenyl)methyl 5-[5-[[(4-bromophenyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoate
CID 50886478
ethyl 2-chloro-5-[5-[(Z)-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]furan-2-yl]benzoate
CID 98160733
methyl 2-chloro-5-[5-[[(3-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 3980033
ethyl 4-[5-[[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 4548605
ethyl 2-chloro-5-[5-(2-nitroethenyl)furan-2-yl]benzoate
CID 2951801

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-[(E)-[(2-aminobenzoyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoate?
The IUPAC name of ethyl 5-[5-[(E)-[(2-aminobenzoyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoate (CID 21370945) is ethyl 5-[5-[(E)-[(2-aminobenzoyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoate.
What is the SMILES notation for ethyl 5-[5-[(E)-[(2-aminobenzoyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoate?
The canonical SMILES for ethyl 5-[5-[(E)-[(2-aminobenzoyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoate is CCOC(=O)c1cc(-c2ccc(/C=N/NC(=O)c3ccccc3N)o2)ccc1Cl.
What is the InChIKey of ethyl 5-[5-[(E)-[(2-aminobenzoyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoate?
The InChIKey is GJYRGZSHVFYXRZ-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H18ClN3O4/c1-2-28-21(27)16-11-13(7-9-17(16)22)19-10-8-14(29-19)12-24-25-20(26)15-5-3-4-6-18(15)23/h3-12H,2,23H2,1H3,(H,25,26)/b24-12+.
What are the key properties of ethyl 5-[5-[(E)-[(2-aminobenzoyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoate?
ethyl 5-[5-[(E)-[(2-aminobenzoyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoate has a molecular weight of 411.85 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-[(E)-[(2-aminobenzoyl)hydrazinylidene]methyl]furan-2-yl]-2-chlorobenzoate is sourced from PubChem (CID 21370945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).