2-fluoro-N-[3-[[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide

C22H18FN3O4 — CID 135841760

IUPAC2-fluoro-N-[3-[[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
SMILESCOc1cccc(/C=N/NC(=O)c2cccc(NC(=O)c3ccccc3F)c2)c1O
InChIInChI=1S/C22H18FN3O4/c1-30-19-11-5-7-15(20(19)27)13-24-26-21(28)14-6-4-8-16(12-14)25-22(29)17-9-2-3-10-18(17)23/h2-13,27H,1H3,(H,25,29)(H,26,28)/b24-13+
InChIKeyYUZNFLUAFXUGOR-ZMOGYAJESA-N
MW407.40 g/mol
LogP3.56
Rot. Bonds6

About 2-fluoro-N-[3-[[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide

2-fluoro-N-[3-[[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide (PubChem CID 135841760) has the molecular formula C22H18FN3O4 and a molecular weight of 407.40 g/mol. Its IUPAC name is 2-fluoro-N-[3-[[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[3-[[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
PubChem CID135841760
Molecular FormulaC22H18FN3O4
Molecular Weight407.40 g/mol
Exact Mass407.13
IUPAC Name2-fluoro-N-[3-[[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
SMILESCOc1cccc(/C=N/NC(=O)c2cccc(NC(=O)c3ccccc3F)c2)c1O
InChIInChI=1S/C22H18FN3O4/c1-30-19-11-5-7-15(20(19)27)13-24-26-21(28)14-6-4-8-16(12-14)25-22(29)17-9-2-3-10-18(17)23/h2-13,27H,1H3,(H,25,29)(H,26,28)/b24-13+
InChIKeyYUZNFLUAFXUGOR-ZMOGYAJESA-N
XLogP3.56
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[(1E)-(4-hydroxy-3-methoxyphenyl)methylidene]-4-(2-oxopyrrolidin-1-yl)benzohydrazide
CID 135478328
N''-[(E)-(3-methoxy-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)methyl]-2-oxidanylidene-1H-quinoline-4-carbohydrazide
CID 135519979
N'-(3,4-dimethoxybenzylidene)-2-hydroxy-4-quinolinecarbohydrazide
CID 5347123
[2-ethoxy-4-[(Z)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 5430393
N-(3-{N'-[(E)-(2H-1,3-Benzodioxol-5-YL)methylidene]hydrazinecarbonyl}phenyl)-2-methylbenzamide
CID 9552638
N-[(E)-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]methylideneamino]-4-hydroxy-3-methoxybenzamide
CID 9640944
6-((E)-{[3-(benzoylamino)benzoyl]hydrazono}methyl)-2,3-dimethoxybenzoic acid
CID 20846868
N-{4-[(1E)-1-{2-[(2,3-dimethoxyphenyl)carbonyl]hydrazinylidene}ethyl]phenyl}-2-phenylacetamide
CID 25237603
N-[3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]phenyl]benzamide
CID 44389147
6-[(E)-({3-[(4-fluorobenzoyl)amino]benzoyl}hydrazono)methyl]-2,3-dimethoxybenzoic acid
CID 46496103
2-Chloro-N-(3-{N'-[(E)-(3,4-dimethoxyphenyl)methylidene]hydrazinecarbonyl}phenyl)benzamide
CID 46496308
4-[(2E)-2-(2-hydroxy-5-methoxybenzylidene)hydrazino]-N-(3-methylphenyl)-4-oxobutanamide
CID 135403927

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-[[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide?
The IUPAC name of 2-fluoro-N-[3-[[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide (CID 135841760) is 2-fluoro-N-[3-[[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[3-[[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide?
The canonical SMILES for 2-fluoro-N-[3-[[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide is COc1cccc(/C=N/NC(=O)c2cccc(NC(=O)c3ccccc3F)c2)c1O.
What is the InChIKey of 2-fluoro-N-[3-[[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide?
The InChIKey is YUZNFLUAFXUGOR-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H18FN3O4/c1-30-19-11-5-7-15(20(19)27)13-24-26-21(28)14-6-4-8-16(12-14)25-22(29)17-9-2-3-10-18(17)23/h2-13,27H,1H3,(H,25,29)(H,26,28)/b24-13+.
What are the key properties of 2-fluoro-N-[3-[[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide?
2-fluoro-N-[3-[[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide has a molecular weight of 407.40 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-[[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 135841760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).