ethyl (4E)-4-(carbamoylhydrazinylidene)-4-(3-chloro-4-methoxyphenyl)butanoate

C14H18ClN3O4 — CID 56642902

IUPACethyl (4E)-4-(carbamoylhydrazinylidene)-4-(3-chloro-4-methoxyphenyl)butanoate
SMILESCCOC(=O)CC/C(=N\NC(N)=O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C14H18ClN3O4/c1-3-22-13(19)7-5-11(17-18-14(16)20)9-4-6-12(21-2)10(15)8-9/h4,6,8H,3,5,7H2,1-2H3,(H3,16,18,20)/b17-11+
InChIKeyBTAURXSETOTVBM-GZTJUZNOSA-N
MW327.77 g/mol
LogP2.06
Rot. Bonds7

About ethyl (4E)-4-(carbamoylhydrazinylidene)-4-(3-chloro-4-methoxyphenyl)butanoate

ethyl (4E)-4-(carbamoylhydrazinylidene)-4-(3-chloro-4-methoxyphenyl)butanoate (PubChem CID 56642902) has the molecular formula C14H18ClN3O4 and a molecular weight of 327.77 g/mol. Its IUPAC name is ethyl (4E)-4-(carbamoylhydrazinylidene)-4-(3-chloro-4-methoxyphenyl)butanoate.

Molecular Properties

Compound Nameethyl (4E)-4-(carbamoylhydrazinylidene)-4-(3-chloro-4-methoxyphenyl)butanoate
PubChem CID56642902
Molecular FormulaC14H18ClN3O4
Molecular Weight327.77 g/mol
Exact Mass327.10
IUPAC Nameethyl (4E)-4-(carbamoylhydrazinylidene)-4-(3-chloro-4-methoxyphenyl)butanoate
SMILESCCOC(=O)CC/C(=N\NC(N)=O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C14H18ClN3O4/c1-3-22-13(19)7-5-11(17-18-14(16)20)9-4-6-12(21-2)10(15)8-9/h4,6,8H,3,5,7H2,1-2H3,(H3,16,18,20)/b17-11+
InChIKeyBTAURXSETOTVBM-GZTJUZNOSA-N
XLogP2.06
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 52.06
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (4E)-4-(carbamoylhydrazinylidene)-4-(3-chloro-4-methoxyphenyl)butanoate?
The IUPAC name of ethyl (4E)-4-(carbamoylhydrazinylidene)-4-(3-chloro-4-methoxyphenyl)butanoate (CID 56642902) is ethyl (4E)-4-(carbamoylhydrazinylidene)-4-(3-chloro-4-methoxyphenyl)butanoate.
What is the SMILES notation for ethyl (4E)-4-(carbamoylhydrazinylidene)-4-(3-chloro-4-methoxyphenyl)butanoate?
The canonical SMILES for ethyl (4E)-4-(carbamoylhydrazinylidene)-4-(3-chloro-4-methoxyphenyl)butanoate is CCOC(=O)CC/C(=N\NC(N)=O)c1ccc(OC)c(Cl)c1.
What is the InChIKey of ethyl (4E)-4-(carbamoylhydrazinylidene)-4-(3-chloro-4-methoxyphenyl)butanoate?
The InChIKey is BTAURXSETOTVBM-GZTJUZNOSA-N. The full InChI is InChI=1S/C14H18ClN3O4/c1-3-22-13(19)7-5-11(17-18-14(16)20)9-4-6-12(21-2)10(15)8-9/h4,6,8H,3,5,7H2,1-2H3,(H3,16,18,20)/b17-11+.
What are the key properties of ethyl (4E)-4-(carbamoylhydrazinylidene)-4-(3-chloro-4-methoxyphenyl)butanoate?
ethyl (4E)-4-(carbamoylhydrazinylidene)-4-(3-chloro-4-methoxyphenyl)butanoate has a molecular weight of 327.77 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E)-4-(carbamoylhydrazinylidene)-4-(3-chloro-4-methoxyphenyl)butanoate is sourced from PubChem (CID 56642902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).