4-fluoro-N-[2-oxo-2-[2-[(2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide

C19H16FN3O3 — CID 3550812

IUPAC4-fluoro-N-[2-oxo-2-[2-[(2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide
SMILESC#CCOc1ccccc1C=NNC(=O)CNC(=O)c1ccc(F)cc1
InChIInChI=1S/C19H16FN3O3/c1-2-11-26-17-6-4-3-5-15(17)12-22-23-18(24)13-21-19(25)14-7-9-16(20)10-8-14/h1,3-10,12H,11,13H2,(H,21,25)(H,23,24)
InChIKeyBQWAGJQHKDVXRE-UHFFFAOYSA-N
MW353.35 g/mol
LogP1.72
Rot. Bonds7

About 4-fluoro-N-[2-oxo-2-[2-[(2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide

4-fluoro-N-[2-oxo-2-[2-[(2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide (PubChem CID 3550812) has the molecular formula C19H16FN3O3 and a molecular weight of 353.35 g/mol. Its IUPAC name is 4-fluoro-N-[2-oxo-2-[2-[(2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[2-oxo-2-[2-[(2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide
PubChem CID3550812
Molecular FormulaC19H16FN3O3
Molecular Weight353.35 g/mol
Exact Mass353.12
IUPAC Name4-fluoro-N-[2-oxo-2-[2-[(2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide
SMILESC#CCOc1ccccc1C=NNC(=O)CNC(=O)c1ccc(F)cc1
InChIInChI=1S/C19H16FN3O3/c1-2-11-26-17-6-4-3-5-15(17)12-22-23-18(24)13-21-19(25)14-7-9-16(20)10-8-14/h1,3-10,12H,11,13H2,(H,21,25)(H,23,24)
InChIKeyBQWAGJQHKDVXRE-UHFFFAOYSA-N
XLogP1.72
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 51.72
H-Bond Donors ≤ 52
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(2E)-2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-4-fluorobenzamide
CID 155542057
N-[2-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-fluorobenzamide
CID 3262359
4-propoxy-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]benzamide
CID 133169686
4-methoxy-N-[2-oxo-2-[(2E)-2-[(2-prop-2-enoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide
CID 45054684
4-fluoro-N-[2-oxo-2-[2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide
CID 3714352
N-[2-[(2E)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide
CID 45055081
4-ethoxy-N-[2-[2-[(2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3548938
4-methoxy-N-[2-oxo-2-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide
CID 51061317
N-[2-[2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 3678693
tert-butyl N-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]carbamate
CID 9074646
4-(dimethylsulfamoyl)-N-[2-[(2E)-2-[(2-ethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 43948470
3-methoxy-4-propoxy-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]benzamide
CID 126323397

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-oxo-2-[2-[(2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide?
The IUPAC name of 4-fluoro-N-[2-oxo-2-[2-[(2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide (CID 3550812) is 4-fluoro-N-[2-oxo-2-[2-[(2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[2-oxo-2-[2-[(2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide?
The canonical SMILES for 4-fluoro-N-[2-oxo-2-[2-[(2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide is C#CCOc1ccccc1C=NNC(=O)CNC(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[2-oxo-2-[2-[(2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide?
The InChIKey is BQWAGJQHKDVXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O3/c1-2-11-26-17-6-4-3-5-15(17)12-22-23-18(24)13-21-19(25)14-7-9-16(20)10-8-14/h1,3-10,12H,11,13H2,(H,21,25)(H,23,24).
What are the key properties of 4-fluoro-N-[2-oxo-2-[2-[(2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide?
4-fluoro-N-[2-oxo-2-[2-[(2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide has a molecular weight of 353.35 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-oxo-2-[2-[(2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide is sourced from PubChem (CID 3550812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).