(5Z)-5-[(4-chlorophenyl)hydrazinylidene]-6-ethoxy-6-oxohexanoic acid

C14H17ClN2O4 — CID 57334868

IUPAC(5Z)-5-[(4-chlorophenyl)hydrazinylidene]-6-ethoxy-6-oxohexanoic acid
SMILESCCOC(=O)/C(CCCC(=O)O)=N\Nc1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN2O4/c1-2-21-14(20)12(4-3-5-13(18)19)17-16-11-8-6-10(15)7-9-11/h6-9,16H,2-5H2,1H3,(H,18,19)/b17-12-
InChIKeyBEDHFABVWCBYFR-ATVHPVEESA-N
MW312.75 g/mol
LogP2.93
Rot. Bonds8

About (5Z)-5-[(4-chlorophenyl)hydrazinylidene]-6-ethoxy-6-oxohexanoic acid

(5Z)-5-[(4-chlorophenyl)hydrazinylidene]-6-ethoxy-6-oxohexanoic acid (PubChem CID 57334868) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is (5Z)-5-[(4-chlorophenyl)hydrazinylidene]-6-ethoxy-6-oxohexanoic acid.

Molecular Properties

Compound Name(5Z)-5-[(4-chlorophenyl)hydrazinylidene]-6-ethoxy-6-oxohexanoic acid
PubChem CID57334868
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name(5Z)-5-[(4-chlorophenyl)hydrazinylidene]-6-ethoxy-6-oxohexanoic acid
SMILESCCOC(=O)/C(CCCC(=O)O)=N\Nc1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN2O4/c1-2-21-14(20)12(4-3-5-13(18)19)17-16-11-8-6-10(15)7-9-11/h6-9,16H,2-5H2,1H3,(H,18,19)/b17-12-
InChIKeyBEDHFABVWCBYFR-ATVHPVEESA-N
XLogP2.93
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.93
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 (5Z)-5-[(4-chlorophenyl)hydrazinylidene]-6-ethoxy-6-oxohexanoic acid?
The IUPAC name of (5Z)-5-[(4-chlorophenyl)hydrazinylidene]-6-ethoxy-6-oxohexanoic acid (CID 57334868) is (5Z)-5-[(4-chlorophenyl)hydrazinylidene]-6-ethoxy-6-oxohexanoic acid.
What is the SMILES notation for (5Z)-5-[(4-chlorophenyl)hydrazinylidene]-6-ethoxy-6-oxohexanoic acid?
The canonical SMILES for (5Z)-5-[(4-chlorophenyl)hydrazinylidene]-6-ethoxy-6-oxohexanoic acid is CCOC(=O)/C(CCCC(=O)O)=N\Nc1ccc(Cl)cc1.
What is the InChIKey of (5Z)-5-[(4-chlorophenyl)hydrazinylidene]-6-ethoxy-6-oxohexanoic acid?
The InChIKey is BEDHFABVWCBYFR-ATVHPVEESA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-2-21-14(20)12(4-3-5-13(18)19)17-16-11-8-6-10(15)7-9-11/h6-9,16H,2-5H2,1H3,(H,18,19)/b17-12-.
What are the key properties of (5Z)-5-[(4-chlorophenyl)hydrazinylidene]-6-ethoxy-6-oxohexanoic acid?
(5Z)-5-[(4-chlorophenyl)hydrazinylidene]-6-ethoxy-6-oxohexanoic acid has a molecular weight of 312.75 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-chlorophenyl)hydrazinylidene]-6-ethoxy-6-oxohexanoic acid is sourced from PubChem (CID 57334868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).