4-amino-2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]isoindole-1,3-dione

C17H11FN2O3 — CID 2420059

IUPAC4-amino-2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]isoindole-1,3-dione
SMILESNc1cccc2c1C(=O)N(C(=O)/C=C/c1ccc(F)cc1)C2=O
InChIInChI=1S/C17H11FN2O3/c18-11-7-4-10(5-8-11)6-9-14(21)20-16(22)12-2-1-3-13(19)15(12)17(20)23/h1-9H,19H2/b9-6+
InChIKeyDYWQXHHKCQKWGP-RMKNXTFCSA-N
MW310.28 g/mol
LogP2.24
Rot. Bonds2

About 4-amino-2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]isoindole-1,3-dione

4-amino-2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]isoindole-1,3-dione (PubChem CID 2420059) has the molecular formula C17H11FN2O3 and a molecular weight of 310.28 g/mol. Its IUPAC name is 4-amino-2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-amino-2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]isoindole-1,3-dione
PubChem CID2420059
Molecular FormulaC17H11FN2O3
Molecular Weight310.28 g/mol
Exact Mass310.08
IUPAC Name4-amino-2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]isoindole-1,3-dione
SMILESNc1cccc2c1C(=O)N(C(=O)/C=C/c1ccc(F)cc1)C2=O
InChIInChI=1S/C17H11FN2O3/c18-11-7-4-10(5-8-11)6-9-14(21)20-16(22)12-2-1-3-13(19)15(12)17(20)23/h1-9H,19H2/b9-6+
InChIKeyDYWQXHHKCQKWGP-RMKNXTFCSA-N
XLogP2.24
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]isoindole-1,3-dione?
The IUPAC name of 4-amino-2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]isoindole-1,3-dione (CID 2420059) is 4-amino-2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]isoindole-1,3-dione.
What is the SMILES notation for 4-amino-2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]isoindole-1,3-dione?
The canonical SMILES for 4-amino-2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]isoindole-1,3-dione is Nc1cccc2c1C(=O)N(C(=O)/C=C/c1ccc(F)cc1)C2=O.
What is the InChIKey of 4-amino-2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]isoindole-1,3-dione?
The InChIKey is DYWQXHHKCQKWGP-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H11FN2O3/c18-11-7-4-10(5-8-11)6-9-14(21)20-16(22)12-2-1-3-13(19)15(12)17(20)23/h1-9H,19H2/b9-6+.
What are the key properties of 4-amino-2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]isoindole-1,3-dione?
4-amino-2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]isoindole-1,3-dione has a molecular weight of 310.28 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]isoindole-1,3-dione is sourced from PubChem (CID 2420059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).