2-[4-(3-fluoro-4-methoxyanilino)pentyl]isoindole-1,3-dione

C20H21FN2O3 — CID 75472337

IUPAC2-[4-(3-fluoro-4-methoxyanilino)pentyl]isoindole-1,3-dione
SMILESCOc1ccc(NC(C)CCCN2C(=O)c3ccccc3C2=O)cc1F
InChIInChI=1S/C20H21FN2O3/c1-13(22-14-9-10-18(26-2)17(21)12-14)6-5-11-23-19(24)15-7-3-4-8-16(15)20(23)25/h3-4,7-10,12-13,22H,5-6,11H2,1-2H3
InChIKeyBNFWBIBNEKGFMZ-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.71
Rot. Bonds7

About 2-[4-(3-fluoro-4-methoxyanilino)pentyl]isoindole-1,3-dione

2-[4-(3-fluoro-4-methoxyanilino)pentyl]isoindole-1,3-dione (PubChem CID 75472337) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is 2-[4-(3-fluoro-4-methoxyanilino)pentyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(3-fluoro-4-methoxyanilino)pentyl]isoindole-1,3-dione
PubChem CID75472337
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Name2-[4-(3-fluoro-4-methoxyanilino)pentyl]isoindole-1,3-dione
SMILESCOc1ccc(NC(C)CCCN2C(=O)c3ccccc3C2=O)cc1F
InChIInChI=1S/C20H21FN2O3/c1-13(22-14-9-10-18(26-2)17(21)12-14)6-5-11-23-19(24)15-7-3-4-8-16(15)20(23)25/h3-4,7-10,12-13,22H,5-6,11H2,1-2H3
InChIKeyBNFWBIBNEKGFMZ-UHFFFAOYSA-N
XLogP3.71
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[5-(4-chloroanilino)-6-methoxyquinolin-8-yl]amino]pentyl]isoindole-1,3-dione
CID 629887
2-[(4S)-4-[(1-propylpyrazol-4-yl)amino]pentyl]isoindole-1,3-dione
CID 97338517
2-[4-[(1-propylpyrazol-4-yl)amino]pentyl]isoindole-1,3-dione
CID 75446840
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8666836
2-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione
CID 90052313
2-(1,3-dioxoisoindol-2-yl)ethyl 3-fluoro-4-methoxybenzoate
CID 7991343
3-fluoro-N-[1-(4-fluorophenyl)propan-2-yl]-4-methoxyaniline
CID 115917453
3-fluoro-4-methoxy-N-(3-methoxybutan-2-yl)aniline
CID 115917448
2-(1,3-dioxoisoindol-2-yl)ethyl-ethyl-[(3-fluoro-4-methoxyphenyl)methyl]azanium
CID 8911967
3-fluoro-4-methoxy-N-undecan-6-ylaniline
CID 43775903
2-[4-[(5-hexoxy-6-methoxy-4-methylquinolin-8-yl)amino]pentyl]isoindole-1,3-dione
CID 15595285
2-[4-(1-methoxypropan-2-ylamino)butyl]isoindole-1,3-dione
CID 119159724

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoro-4-methoxyanilino)pentyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(3-fluoro-4-methoxyanilino)pentyl]isoindole-1,3-dione (CID 75472337) is 2-[4-(3-fluoro-4-methoxyanilino)pentyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(3-fluoro-4-methoxyanilino)pentyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(3-fluoro-4-methoxyanilino)pentyl]isoindole-1,3-dione is COc1ccc(NC(C)CCCN2C(=O)c3ccccc3C2=O)cc1F.
What is the InChIKey of 2-[4-(3-fluoro-4-methoxyanilino)pentyl]isoindole-1,3-dione?
The InChIKey is BNFWBIBNEKGFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3/c1-13(22-14-9-10-18(26-2)17(21)12-14)6-5-11-23-19(24)15-7-3-4-8-16(15)20(23)25/h3-4,7-10,12-13,22H,5-6,11H2,1-2H3.
What are the key properties of 2-[4-(3-fluoro-4-methoxyanilino)pentyl]isoindole-1,3-dione?
2-[4-(3-fluoro-4-methoxyanilino)pentyl]isoindole-1,3-dione has a molecular weight of 356.40 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoro-4-methoxyanilino)pentyl]isoindole-1,3-dione is sourced from PubChem (CID 75472337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).