N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-hydroxybenzamide

C20H18FN3O2 — CID 40990893

IUPACN-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-hydroxybenzamide
SMILESCc1cc(/C=N\NC(=O)c2ccc(O)cc2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C20H18FN3O2/c1-13-11-16(14(2)24(13)18-7-5-17(21)6-8-18)12-22-23-20(26)15-3-9-19(25)10-4-15/h3-12,25H,1-2H3,(H,23,26)/b22-12-
InChIKeyRYCJZHWUFKCODF-UUYOSTAYSA-N
MW351.38 g/mol
LogP3.70
Rot. Bonds4

About N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-hydroxybenzamide

N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-hydroxybenzamide (PubChem CID 40990893) has the molecular formula C20H18FN3O2 and a molecular weight of 351.38 g/mol. Its IUPAC name is N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-hydroxybenzamide
PubChem CID40990893
Molecular FormulaC20H18FN3O2
Molecular Weight351.38 g/mol
Exact Mass351.14
IUPAC NameN-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-hydroxybenzamide
SMILESCc1cc(/C=N\NC(=O)c2ccc(O)cc2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C20H18FN3O2/c1-13-11-16(14(2)24(13)18-7-5-17(21)6-8-18)12-22-23-20(26)15-3-9-19(25)10-4-15/h3-12,25H,1-2H3,(H,23,26)/b22-12-
InChIKeyRYCJZHWUFKCODF-UUYOSTAYSA-N
XLogP3.70
TPSA66.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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

Gsk-9089
CID 5497124
4-hydroxy-N'-[(E)-pyridin-3-ylmethylidene]benzohydrazide
CID 6862721
N-[[4-(diethylamino)phenyl]methylideneamino]-4-hydroxybenzamide
CID 644030
4-hydroxy-N'-(1H-pyrrol-2-ylmethylene)benzohydrazide
CID 135403083
3-hydroxy-N-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide
CID 3916824
N'-[(9-ethyl-9H-carbazol-3-yl)methylene]-4-hydroxybenzohydrazide
CID 6870909
4-hydroxy-N-[(E)-(1-methyl-2-phenylindol-3-yl)methylideneamino]benzamide
CID 6906207
5-tert-Butyl-2-phenyl-2H-pyrazole-3-carboxylic acid (4-hydroxy-benzylidene)-hydrazide
CID 135498037
1-(4-fluorophenyl)-2,5-dimethyl-N''-[(Z)-(3-nitro-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)methyl]pyrrole-3-carbohydrazide
CID 135521484
4-hydroxy-N'-[(E)-phenyl(pyridin-3-yl)methylidene]benzohydrazide
CID 6260114
N'-[(E)-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylidene]-2-hydroxybenzohydrazide
CID 6890194
N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-4-hydroxybenzamide
CID 6905172

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-hydroxybenzamide?
The IUPAC name of N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-hydroxybenzamide (CID 40990893) is N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-hydroxybenzamide.
What is the SMILES notation for N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-hydroxybenzamide?
The canonical SMILES for N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-hydroxybenzamide is Cc1cc(/C=N\NC(=O)c2ccc(O)cc2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-hydroxybenzamide?
The InChIKey is RYCJZHWUFKCODF-UUYOSTAYSA-N. The full InChI is InChI=1S/C20H18FN3O2/c1-13-11-16(14(2)24(13)18-7-5-17(21)6-8-18)12-22-23-20(26)15-3-9-19(25)10-4-15/h3-12,25H,1-2H3,(H,23,26)/b22-12-.
What are the key properties of N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-hydroxybenzamide?
N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-hydroxybenzamide has a molecular weight of 351.38 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 40990893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).