ethyl 4-[2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate

C18H17N3O7 — CID 135678562

IUPACethyl 4-[2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1
InChIInChI=1S/C18H17N3O7/c1-2-27-18(24)12-3-6-15(7-4-12)28-11-17(23)20-19-10-13-9-14(21(25)26)5-8-16(13)22/h3-10,22H,2,11H2,1H3,(H,20,23)/b19-10+
InChIKeyYVNIGLCVRBTRKF-VXLYETTFSA-N
MW387.35 g/mol
LogP2.01
Rot. Bonds8

About ethyl 4-[2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate

ethyl 4-[2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate (PubChem CID 135678562) has the molecular formula C18H17N3O7 and a molecular weight of 387.35 g/mol. Its IUPAC name is ethyl 4-[2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate
PubChem CID135678562
Molecular FormulaC18H17N3O7
Molecular Weight387.35 g/mol
Exact Mass387.11
IUPAC Nameethyl 4-[2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1
InChIInChI=1S/C18H17N3O7/c1-2-27-18(24)12-3-6-15(7-4-12)28-11-17(23)20-19-10-13-9-14(21(25)26)5-8-16(13)22/h3-10,22H,2,11H2,1H3,(H,20,23)/b19-10+
InChIKeyYVNIGLCVRBTRKF-VXLYETTFSA-N
XLogP2.01
TPSA140.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromophenoxy)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135560373
N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-iodophenoxy)acetamide
CID 136824462
4-(2-amino-2-oxoethoxy)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 3828860
ethyl 4-[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate
CID 135678556
4-(2-anilino-2-oxoethoxy)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 3694397
2-(3-fluorophenoxy)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135557639
2-(3-bromophenoxy)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 4216136
2-(1,3-benzodioxol-5-yloxy)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 4112461
2-(1,3-benzodioxol-5-yloxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 136864514
propyl 4-[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate
CID 4927284
4-hexoxy-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 4930536
2-(4-ethylphenyl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 137180707

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate?
The IUPAC name of ethyl 4-[2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate (CID 135678562) is ethyl 4-[2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate.
What is the SMILES notation for ethyl 4-[2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate?
The canonical SMILES for ethyl 4-[2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate is CCOC(=O)c1ccc(OCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1.
What is the InChIKey of ethyl 4-[2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate?
The InChIKey is YVNIGLCVRBTRKF-VXLYETTFSA-N. The full InChI is InChI=1S/C18H17N3O7/c1-2-27-18(24)12-3-6-15(7-4-12)28-11-17(23)20-19-10-13-9-14(21(25)26)5-8-16(13)22/h3-10,22H,2,11H2,1H3,(H,20,23)/b19-10+.
What are the key properties of ethyl 4-[2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate?
ethyl 4-[2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate has a molecular weight of 387.35 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate is sourced from PubChem (CID 135678562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).