1-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxamide

C22H22FN3O4 — CID 135519903

IUPAC1-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)cc(OC)c1O
InChIInChI=1S/C22H22FN3O4/c1-13-9-18(14(2)26(13)17-7-5-16(23)6-8-17)22(28)25-24-12-15-10-19(29-3)21(27)20(11-15)30-4/h5-12,27H,1-4H3,(H,25,28)/b24-12+
InChIKeyGZRLBTMNMOUIPL-WYMPLXKRSA-N
MW411.43 g/mol
LogP3.72
Rot. Bonds6

About 1-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxamide

1-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 135519903) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxamide
PubChem CID135519903
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name1-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)cc(OC)c1O
InChIInChI=1S/C22H22FN3O4/c1-13-9-18(14(2)26(13)17-7-5-16(23)6-8-17)22(28)25-24-12-15-10-19(29-3)21(27)20(11-15)30-4/h5-12,27H,1-4H3,(H,25,28)/b24-12+
InChIKeyGZRLBTMNMOUIPL-WYMPLXKRSA-N
XLogP3.72
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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

1-(4-fluorophenyl)-2,5-dimethyl-N-[(2,4,5-trimethoxyphenyl)methylideneamino]pyrrole-3-carboxamide
CID 2355859
N-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 7929430
1-(4-fluorophenyl)-N-[(E)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-2,5-dimethylpyrrole-3-carboxamide
CID 22829639
N-[(E)-benzylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 42991403
N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 7929253
N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 7929290
1-(4-fluorophenyl)-N,2,5-trimethylpyrrole-3-carboxamide
CID 47101401
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-methylbenzamide
CID 135720024
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-methylbenzamide
CID 4613263
1-(4-fluorophenyl)-2,5-dimethyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]pyrrole-3-carboxamide
CID 135676374
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 6013916
N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-methylfuran-3-carboxamide
CID 136851848

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxamide (CID 135519903) is 1-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxamide is COc1cc(/C=N/NC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)cc(OC)c1O.
What is the InChIKey of 1-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is GZRLBTMNMOUIPL-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-13-9-18(14(2)26(13)17-7-5-16(23)6-8-17)22(28)25-24-12-15-10-19(29-3)21(27)20(11-15)30-4/h5-12,27H,1-4H3,(H,25,28)/b24-12+.
What are the key properties of 1-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxamide?
1-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 411.43 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 135519903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).