N-[1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide

C22H22FN3O2 — CID 4002535

IUPACN-[1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
SMILESCCC(=NNC(=O)c1cc(C)n(-c2ccccc2)c1C)c1cc(F)ccc1O
InChIInChI=1S/C22H22FN3O2/c1-4-20(19-13-16(23)10-11-21(19)27)24-25-22(28)18-12-14(2)26(15(18)3)17-8-6-5-7-9-17/h5-13,27H,4H2,1-3H3,(H,25,28)
InChIKeyZQSISAJUZOCELI-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.48
Rot. Bonds5

About N-[1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide

N-[1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide (PubChem CID 4002535) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is N-[1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
PubChem CID4002535
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC NameN-[1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
SMILESCCC(=NNC(=O)c1cc(C)n(-c2ccccc2)c1C)c1cc(F)ccc1O
InChIInChI=1S/C22H22FN3O2/c1-4-20(19-13-16(23)10-11-21(19)27)24-25-22(28)18-12-14(2)26(15(18)3)17-8-6-5-7-9-17/h5-13,27H,4H2,1-3H3,(H,25,28)
InChIKeyZQSISAJUZOCELI-UHFFFAOYSA-N
XLogP4.48
TPSA66.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide?
The IUPAC name of N-[1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide (CID 4002535) is N-[1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide.
What is the SMILES notation for N-[1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide?
The canonical SMILES for N-[1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide is CCC(=NNC(=O)c1cc(C)n(-c2ccccc2)c1C)c1cc(F)ccc1O.
What is the InChIKey of N-[1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide?
The InChIKey is ZQSISAJUZOCELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-4-20(19-13-16(23)10-11-21(19)27)24-25-22(28)18-12-14(2)26(15(18)3)17-8-6-5-7-9-17/h5-13,27H,4H2,1-3H3,(H,25,28).
What are the key properties of N-[1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide?
N-[1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide has a molecular weight of 379.44 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 4002535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).