ethyl (2R)-3-[(4-chlorobenzoyl)hydrazinylidene]-2-ethylbutanoate

C15H19ClN2O3 — CID 129460363

IUPACethyl (2R)-3-[(4-chlorobenzoyl)hydrazinylidene]-2-ethylbutanoate
SMILESCCOC(=O)[C@H](CC)C(C)=NNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H19ClN2O3/c1-4-13(15(20)21-5-2)10(3)17-18-14(19)11-6-8-12(16)9-7-11/h6-9,13H,4-5H2,1-3H3,(H,18,19)/t13-/m1/s1
InChIKeyGMVLVOZYKCSDQS-CYBMUJFWSA-N
MW310.78 g/mol
LogP3.04
Rot. Bonds6

About ethyl (2R)-3-[(4-chlorobenzoyl)hydrazinylidene]-2-ethylbutanoate

ethyl (2R)-3-[(4-chlorobenzoyl)hydrazinylidene]-2-ethylbutanoate (PubChem CID 129460363) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is ethyl (2R)-3-[(4-chlorobenzoyl)hydrazinylidene]-2-ethylbutanoate.

Molecular Properties

Compound Nameethyl (2R)-3-[(4-chlorobenzoyl)hydrazinylidene]-2-ethylbutanoate
PubChem CID129460363
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Nameethyl (2R)-3-[(4-chlorobenzoyl)hydrazinylidene]-2-ethylbutanoate
SMILESCCOC(=O)[C@H](CC)C(C)=NNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H19ClN2O3/c1-4-13(15(20)21-5-2)10(3)17-18-14(19)11-6-8-12(16)9-7-11/h6-9,13H,4-5H2,1-3H3,(H,18,19)/t13-/m1/s1
InChIKeyGMVLVOZYKCSDQS-CYBMUJFWSA-N
XLogP3.04
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-ethyl-3-[(3-methylbenzoyl)hydrazinylidene]butanoate
CID 7104050
ethyl (3Z)-2-ethyl-3-[(3-methylbenzoyl)hydrazinylidene]butanoate
CID 6054754
ethyl (2S,3E)-3-[(3-bromobenzoyl)hydrazinylidene]-2-ethylbutanoate
CID 7375400
ethyl (2S)-2-[(Z)-N-benzamido-C-methylcarbonimidoyl]pentanoate
CID 40557497
ethyl (2S)-2-ethyl-3-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]butanoate
CID 129449329
ethyl (2S)-2-[(E)-C-methyl-N-[(4-phenylbenzoyl)amino]carbonimidoyl]pentanoate
CID 98075591
ethyl 2-ethyl-3-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]butanoate
CID 3256657
ethyl (2S,3Z)-2-ethyl-3-(methoxycarbonylhydrazinylidene)butanoate
CID 7278066
ethyl (2S,3Z)-3-[(4-acetamidobenzoyl)hydrazinylidene]-2-methylbutanoate
CID 40557705
ethyl 2-ethyl-3-[(2-nitrobenzoyl)hydrazinylidene]butanoate
CID 2858115
4-[(4-chlorophenoxy)methyl]-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]benzamide
CID 9408975
1-N,4-N-bis[(E)-1-(4-chlorophenyl)ethylideneamino]benzene-1,4-dicarboxamide
CID 5338733

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-[(4-chlorobenzoyl)hydrazinylidene]-2-ethylbutanoate?
The IUPAC name of ethyl (2R)-3-[(4-chlorobenzoyl)hydrazinylidene]-2-ethylbutanoate (CID 129460363) is ethyl (2R)-3-[(4-chlorobenzoyl)hydrazinylidene]-2-ethylbutanoate.
What is the SMILES notation for ethyl (2R)-3-[(4-chlorobenzoyl)hydrazinylidene]-2-ethylbutanoate?
The canonical SMILES for ethyl (2R)-3-[(4-chlorobenzoyl)hydrazinylidene]-2-ethylbutanoate is CCOC(=O)[C@H](CC)C(C)=NNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2R)-3-[(4-chlorobenzoyl)hydrazinylidene]-2-ethylbutanoate?
The InChIKey is GMVLVOZYKCSDQS-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-4-13(15(20)21-5-2)10(3)17-18-14(19)11-6-8-12(16)9-7-11/h6-9,13H,4-5H2,1-3H3,(H,18,19)/t13-/m1/s1.
What are the key properties of ethyl (2R)-3-[(4-chlorobenzoyl)hydrazinylidene]-2-ethylbutanoate?
ethyl (2R)-3-[(4-chlorobenzoyl)hydrazinylidene]-2-ethylbutanoate has a molecular weight of 310.78 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-[(4-chlorobenzoyl)hydrazinylidene]-2-ethylbutanoate is sourced from PubChem (CID 129460363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).