N-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide

C18H17FN4O6 — CID 135682532

IUPACN-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide
SMILESCCOc1cc(/C=N\NC(=O)CNC(=O)c2cccc(F)c2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C18H17FN4O6/c1-2-29-15-7-11(6-14(17(15)25)23(27)28)9-21-22-16(24)10-20-18(26)12-4-3-5-13(19)8-12/h3-9,25H,2,10H2,1H3,(H,20,26)(H,22,24)/b21-9-
InChIKeyUSLPVYUMMCBGSE-NKVSQWTQSA-N
MW404.35 g/mol
LogP1.72
Rot. Bonds8

About N-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide

N-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide (PubChem CID 135682532) has the molecular formula C18H17FN4O6 and a molecular weight of 404.35 g/mol. Its IUPAC name is N-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide
PubChem CID135682532
Molecular FormulaC18H17FN4O6
Molecular Weight404.35 g/mol
Exact Mass404.11
IUPAC NameN-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide
SMILESCCOc1cc(/C=N\NC(=O)CNC(=O)c2cccc(F)c2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C18H17FN4O6/c1-2-29-15-7-11(6-14(17(15)25)23(27)28)9-21-22-16(24)10-20-18(26)12-4-3-5-13(19)8-12/h3-9,25H,2,10H2,1H3,(H,20,26)(H,22,24)/b21-9-
InChIKeyUSLPVYUMMCBGSE-NKVSQWTQSA-N
XLogP1.72
TPSA143.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

N-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 136870210
[2-ethoxy-4-[[[2-[(3-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3650653
N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-4-hydroxybenzamide
CID 136733272
N-[2-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide
CID 136909142
N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]pentanamide
CID 136712228
N-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-fluorobenzamide
CID 795240
2-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 135601206
4-chloro-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 135643459
N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 135562273
methyl N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]carbamate
CID 135816495
2-(4-bromophenyl)-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135579448
N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2-methylbenzamide
CID 136798711

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide?
The IUPAC name of N-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide (CID 135682532) is N-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide.
What is the SMILES notation for N-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide?
The canonical SMILES for N-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide is CCOc1cc(/C=N\NC(=O)CNC(=O)c2cccc(F)c2)cc([N+](=O)[O-])c1O.
What is the InChIKey of N-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide?
The InChIKey is USLPVYUMMCBGSE-NKVSQWTQSA-N. The full InChI is InChI=1S/C18H17FN4O6/c1-2-29-15-7-11(6-14(17(15)25)23(27)28)9-21-22-16(24)10-20-18(26)12-4-3-5-13(19)8-12/h3-9,25H,2,10H2,1H3,(H,20,26)(H,22,24)/b21-9-.
What are the key properties of N-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide?
N-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide has a molecular weight of 404.35 g/mol, XLogP of 1.72, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide is sourced from PubChem (CID 135682532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).