4-fluoro-N-[(Z)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]benzamide

C18H14FN3O2 — CID 126029104

IUPAC4-fluoro-N-[(Z)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]benzamide
SMILESO=C(N/N=C\c1cccn1-c1ccc(O)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H14FN3O2/c19-14-5-3-13(4-6-14)18(24)21-20-12-16-2-1-11-22(16)15-7-9-17(23)10-8-15/h1-12,23H,(H,21,24)/b20-12-
InChIKeyMBPMMSDVXVXXDV-NDENLUEZSA-N
MW323.33 g/mol
LogP3.09
Rot. Bonds4

About 4-fluoro-N-[(Z)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]benzamide

4-fluoro-N-[(Z)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]benzamide (PubChem CID 126029104) has the molecular formula C18H14FN3O2 and a molecular weight of 323.33 g/mol. Its IUPAC name is 4-fluoro-N-[(Z)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(Z)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]benzamide
PubChem CID126029104
Molecular FormulaC18H14FN3O2
Molecular Weight323.33 g/mol
Exact Mass323.11
IUPAC Name4-fluoro-N-[(Z)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]benzamide
SMILESO=C(N/N=C\c1cccn1-c1ccc(O)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H14FN3O2/c19-14-5-3-13(4-6-14)18(24)21-20-12-16-2-1-11-22(16)15-7-9-17(23)10-8-15/h1-12,23H,(H,21,24)/b20-12-
InChIKeyMBPMMSDVXVXXDV-NDENLUEZSA-N
XLogP3.09
TPSA66.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', '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

4-fluoro-N-[(1-phenylpyrrol-2-yl)methylideneamino]benzamide
CID 3722683
N-[(Z)-[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]-4-methylbenzamide
CID 124545717
4-[2-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126239658
N-[(E)-(1,5-dimethylpyrrol-2-yl)methylideneamino]-4-hydroxybenzamide
CID 50855653
N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-fluorobenzamide
CID 126016581
1-(3,4-dimethylphenyl)-3-[(E)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]urea
CID 126028198
4-[2-[(Z)-[(3,5-dibromo-2-hydroxybenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126256937
1-[4-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]phenyl]ethanone
CID 126028963
methyl 4-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]benzoate
CID 126028649
[(Z)-(1-phenylpyrrol-2-yl)methylideneamino]urea
CID 5425600
5-bromo-N-[(Z)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126022010
N-[(Z)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-hydroxybenzamide
CID 9073073

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(Z)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]benzamide?
The IUPAC name of 4-fluoro-N-[(Z)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]benzamide (CID 126029104) is 4-fluoro-N-[(Z)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]benzamide.
What is the SMILES notation for 4-fluoro-N-[(Z)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]benzamide?
The canonical SMILES for 4-fluoro-N-[(Z)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]benzamide is O=C(N/N=C\c1cccn1-c1ccc(O)cc1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[(Z)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]benzamide?
The InChIKey is MBPMMSDVXVXXDV-NDENLUEZSA-N. The full InChI is InChI=1S/C18H14FN3O2/c19-14-5-3-13(4-6-14)18(24)21-20-12-16-2-1-11-22(16)15-7-9-17(23)10-8-15/h1-12,23H,(H,21,24)/b20-12-.
What are the key properties of 4-fluoro-N-[(Z)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]benzamide?
4-fluoro-N-[(Z)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]benzamide has a molecular weight of 323.33 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(Z)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]benzamide is sourced from PubChem (CID 126029104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).