2-fluoro-N-[3-[2-[(3-iodo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide

C19H19FIN3O4 — CID 3512736

IUPAC2-fluoro-N-[3-[2-[(3-iodo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
SMILESCOc1cc(C=NNC(=O)CCNC(=O)c2ccccc2F)cc(I)c1OC
InChIInChI=1S/C19H19FIN3O4/c1-27-16-10-12(9-15(21)18(16)28-2)11-23-24-17(25)7-8-22-19(26)13-5-3-4-6-14(13)20/h3-6,9-11H,7-8H2,1-2H3,(H,22,26)(H,24,25)
InChIKeyLHHJDKWXLYBDQA-UHFFFAOYSA-N
MW499.28 g/mol
LogP2.72
Rot. Bonds8

About 2-fluoro-N-[3-[2-[(3-iodo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide

2-fluoro-N-[3-[2-[(3-iodo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide (PubChem CID 3512736) has the molecular formula C19H19FIN3O4 and a molecular weight of 499.28 g/mol. Its IUPAC name is 2-fluoro-N-[3-[2-[(3-iodo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[3-[2-[(3-iodo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
PubChem CID3512736
Molecular FormulaC19H19FIN3O4
Molecular Weight499.28 g/mol
Exact Mass499.04
IUPAC Name2-fluoro-N-[3-[2-[(3-iodo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
SMILESCOc1cc(C=NNC(=O)CCNC(=O)c2ccccc2F)cc(I)c1OC
InChIInChI=1S/C19H19FIN3O4/c1-27-16-10-12(9-15(21)18(16)28-2)11-23-24-17(25)7-8-22-19(26)13-5-3-4-6-14(13)20/h3-6,9-11H,7-8H2,1-2H3,(H,22,26)(H,24,25)
InChIKeyLHHJDKWXLYBDQA-UHFFFAOYSA-N
XLogP2.72
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.28
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide
CID 3310576
2-fluoro-N-[3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 3450475
2-iodo-N-[2-oxo-2-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide
CID 6249457
2-iodo-N-[2-oxo-2-[2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide
CID 5020423
N-[3-[2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide
CID 4239499
N-(4-fluorophenyl)-N'-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]butanediamide
CID 3954726
2-fluoro-N-[3-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 3553287
N-[3-[2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
CID 4546110
(4S)-4-hydroxy-N-[(Z)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-phenylbutanamide
CID 94833769
2-fluoro-N-[3-[2-[(3-methoxy-2-propoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 3269745
N-[3-[2-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
CID 4210006
N-[3-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide
CID 3942359

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-[2-[(3-iodo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide?
The IUPAC name of 2-fluoro-N-[3-[2-[(3-iodo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide (CID 3512736) is 2-fluoro-N-[3-[2-[(3-iodo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[3-[2-[(3-iodo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide?
The canonical SMILES for 2-fluoro-N-[3-[2-[(3-iodo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide is COc1cc(C=NNC(=O)CCNC(=O)c2ccccc2F)cc(I)c1OC.
What is the InChIKey of 2-fluoro-N-[3-[2-[(3-iodo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide?
The InChIKey is LHHJDKWXLYBDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FIN3O4/c1-27-16-10-12(9-15(21)18(16)28-2)11-23-24-17(25)7-8-22-19(26)13-5-3-4-6-14(13)20/h3-6,9-11H,7-8H2,1-2H3,(H,22,26)(H,24,25).
What are the key properties of 2-fluoro-N-[3-[2-[(3-iodo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide?
2-fluoro-N-[3-[2-[(3-iodo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide has a molecular weight of 499.28 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-[2-[(3-iodo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide is sourced from PubChem (CID 3512736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).