N-(4-fluorophenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide

C18H13FN2O3 — CID 4825553

IUPACN-(4-fluorophenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
SMILESC=CCN1C(=O)c2ccc(C(=O)Nc3ccc(F)cc3)cc2C1=O
InChIInChI=1S/C18H13FN2O3/c1-2-9-21-17(23)14-8-3-11(10-15(14)18(21)24)16(22)20-13-6-4-12(19)5-7-13/h2-8,10H,1,9H2,(H,20,22)
InChIKeyICIXLOJXOVOBHD-UHFFFAOYSA-N
MW324.31 g/mol
LogP2.86
Rot. Bonds4

About N-(4-fluorophenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide

N-(4-fluorophenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide (PubChem CID 4825553) has the molecular formula C18H13FN2O3 and a molecular weight of 324.31 g/mol. Its IUPAC name is N-(4-fluorophenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
PubChem CID4825553
Molecular FormulaC18H13FN2O3
Molecular Weight324.31 g/mol
Exact Mass324.09
IUPAC NameN-(4-fluorophenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
SMILESC=CCN1C(=O)c2ccc(C(=O)Nc3ccc(F)cc3)cc2C1=O
InChIInChI=1S/C18H13FN2O3/c1-2-9-21-17(23)14-8-3-11(10-15(14)18(21)24)16(22)20-13-6-4-12(19)5-7-13/h2-8,10H,1,9H2,(H,20,22)
InChIKeyICIXLOJXOVOBHD-UHFFFAOYSA-N
XLogP2.86
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluoro-2-methylphenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 9426235
1,3-dioxo-N-(3-propan-2-ylphenyl)-2-prop-2-enylisoindole-5-carboxamide
CID 9226822
N-dibenzofuran-2-yl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 16552295
N-(2,4-dimethylphenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 4825497
5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-prop-2-enylisoindole-1,3-dione
CID 9207226
N-(4-methyl-1,3-thiazol-2-yl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 9095875
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359853
[4-[4-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 67788470
(1-anilino-1-oxopropan-2-yl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510690
N-[(4-methoxyphenyl)methyl]-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 7772278
N-[(1S)-1-(4-chlorophenyl)ethyl]-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 9186841
2-methyl-1,3-dioxo-N-prop-2-enylisoindole-5-carboxamide
CID 46679809

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide (CID 4825553) is N-(4-fluorophenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide is C=CCN1C(=O)c2ccc(C(=O)Nc3ccc(F)cc3)cc2C1=O.
What is the InChIKey of N-(4-fluorophenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide?
The InChIKey is ICIXLOJXOVOBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O3/c1-2-9-21-17(23)14-8-3-11(10-15(14)18(21)24)16(22)20-13-6-4-12(19)5-7-13/h2-8,10H,1,9H2,(H,20,22).
What are the key properties of N-(4-fluorophenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide?
N-(4-fluorophenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide has a molecular weight of 324.31 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide is sourced from PubChem (CID 4825553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).