5-ethenyl-2-[(4-fluorophenyl)methyl]-4,7-dihydroxy-6-(methylideneamino)isoindole-1,3-dione

C18H13FN2O4 — CID 143334251

IUPAC5-ethenyl-2-[(4-fluorophenyl)methyl]-4,7-dihydroxy-6-(methylideneamino)isoindole-1,3-dione
SMILESC=Cc1c(O)c2c(c(O)c1N=C)C(=O)N(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C18H13FN2O4/c1-3-11-14(20-2)16(23)13-12(15(11)22)17(24)21(18(13)25)8-9-4-6-10(19)7-5-9/h3-7,22-23H,1-2,8H2
InChIKeyQZYLAYCYJVPQFV-UHFFFAOYSA-N
MW340.31 g/mol
LogP3.01
Rot. Bonds4

About 5-ethenyl-2-[(4-fluorophenyl)methyl]-4,7-dihydroxy-6-(methylideneamino)isoindole-1,3-dione

5-ethenyl-2-[(4-fluorophenyl)methyl]-4,7-dihydroxy-6-(methylideneamino)isoindole-1,3-dione (PubChem CID 143334251) has the molecular formula C18H13FN2O4 and a molecular weight of 340.31 g/mol. Its IUPAC name is 5-ethenyl-2-[(4-fluorophenyl)methyl]-4,7-dihydroxy-6-(methylideneamino)isoindole-1,3-dione.

Molecular Properties

Compound Name5-ethenyl-2-[(4-fluorophenyl)methyl]-4,7-dihydroxy-6-(methylideneamino)isoindole-1,3-dione
PubChem CID143334251
Molecular FormulaC18H13FN2O4
Molecular Weight340.31 g/mol
Exact Mass340.09
IUPAC Name5-ethenyl-2-[(4-fluorophenyl)methyl]-4,7-dihydroxy-6-(methylideneamino)isoindole-1,3-dione
SMILESC=Cc1c(O)c2c(c(O)c1N=C)C(=O)N(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C18H13FN2O4/c1-3-11-14(20-2)16(23)13-12(15(11)22)17(24)21(18(13)25)8-9-4-6-10(19)7-5-9/h3-7,22-23H,1-2,8H2
InChIKeyQZYLAYCYJVPQFV-UHFFFAOYSA-N
XLogP3.01
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-2-[(4-fluorophenyl)methyl]-4,7-dihydroxy-6-(methylideneamino)isoindole-1,3-dione?
The IUPAC name of 5-ethenyl-2-[(4-fluorophenyl)methyl]-4,7-dihydroxy-6-(methylideneamino)isoindole-1,3-dione (CID 143334251) is 5-ethenyl-2-[(4-fluorophenyl)methyl]-4,7-dihydroxy-6-(methylideneamino)isoindole-1,3-dione.
What is the SMILES notation for 5-ethenyl-2-[(4-fluorophenyl)methyl]-4,7-dihydroxy-6-(methylideneamino)isoindole-1,3-dione?
The canonical SMILES for 5-ethenyl-2-[(4-fluorophenyl)methyl]-4,7-dihydroxy-6-(methylideneamino)isoindole-1,3-dione is C=Cc1c(O)c2c(c(O)c1N=C)C(=O)N(Cc1ccc(F)cc1)C2=O.
What is the InChIKey of 5-ethenyl-2-[(4-fluorophenyl)methyl]-4,7-dihydroxy-6-(methylideneamino)isoindole-1,3-dione?
The InChIKey is QZYLAYCYJVPQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O4/c1-3-11-14(20-2)16(23)13-12(15(11)22)17(24)21(18(13)25)8-9-4-6-10(19)7-5-9/h3-7,22-23H,1-2,8H2.
What are the key properties of 5-ethenyl-2-[(4-fluorophenyl)methyl]-4,7-dihydroxy-6-(methylideneamino)isoindole-1,3-dione?
5-ethenyl-2-[(4-fluorophenyl)methyl]-4,7-dihydroxy-6-(methylideneamino)isoindole-1,3-dione has a molecular weight of 340.31 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-2-[(4-fluorophenyl)methyl]-4,7-dihydroxy-6-(methylideneamino)isoindole-1,3-dione is sourced from PubChem (CID 143334251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).