2-[2-(4-fluorophenyl)ethyl]-5-methoxybenzo[f]isoindole-1,3-dione

C21H16FNO3 — CID 155529087

IUPAC2-[2-(4-fluorophenyl)ethyl]-5-methoxybenzo[f]isoindole-1,3-dione
SMILESCOc1cccc2cc3c(cc12)C(=O)N(CCc1ccc(F)cc1)C3=O
InChIInChI=1S/C21H16FNO3/c1-26-19-4-2-3-14-11-17-18(12-16(14)19)21(25)23(20(17)24)10-9-13-5-7-15(22)8-6-13/h2-8,11-12H,9-10H2,1H3
InChIKeyTZBNKLNJZOVSJQ-UHFFFAOYSA-N
MW349.36 g/mol
LogP3.83
Rot. Bonds4

About 2-[2-(4-fluorophenyl)ethyl]-5-methoxybenzo[f]isoindole-1,3-dione

2-[2-(4-fluorophenyl)ethyl]-5-methoxybenzo[f]isoindole-1,3-dione (PubChem CID 155529087) has the molecular formula C21H16FNO3 and a molecular weight of 349.36 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethyl]-5-methoxybenzo[f]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)ethyl]-5-methoxybenzo[f]isoindole-1,3-dione
PubChem CID155529087
Molecular FormulaC21H16FNO3
Molecular Weight349.36 g/mol
Exact Mass349.11
IUPAC Name2-[2-(4-fluorophenyl)ethyl]-5-methoxybenzo[f]isoindole-1,3-dione
SMILESCOc1cccc2cc3c(cc12)C(=O)N(CCc1ccc(F)cc1)C3=O
InChIInChI=1S/C21H16FNO3/c1-26-19-4-2-3-14-11-17-18(12-16(14)19)21(25)23(20(17)24)10-9-13-5-7-15(22)8-6-13/h2-8,11-12H,9-10H2,1H3
InChIKeyTZBNKLNJZOVSJQ-UHFFFAOYSA-N
XLogP3.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Mnbzohwpikxasf-uhfffaoysa-
CID 10593844
(3-Methoxynaphthalen-2-yl)(pyrrolidin-1-yl)methanone
CID 7534925
Pdvlbqlzhgqwhf-uhfffaoysa-
CID 10831573
9H-1,3-Benzodioxolo[4,5-f]isoindol-9-one, 10-(1,3-benzodioxol-5-yl)-7,8-dihydro-8-methyl-
CID 5273791
7H-1,3-Benzodioxolo[4,5-f]isoindol-7-one, 10-(1,3-benzodioxol-5-yl)-8,9-dihydro-8-methyl-
CID 5273793
1-(1-Methoxy-2-naphthoyl)pyrrolidine
CID 803869
2-(2-(1-Benzylpiperidin-4-yl)ethyl)-5-methoxyisoindoline-1,3-dione
CID 10474803
15-[2-(Dimethylamino)ethyl]-4-methoxy-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione
CID 10617708
11-[2-(Dimethylamino)ethyl]-6-methoxy-11-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione
CID 10712718
15-[2-(Dimethylamino)ethyl]-6-methoxy-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione
CID 10831575
N-hydroxy-N-methyl-4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalene-2-carboxamide
CID 11799000
1H-Isoindole-1,3(2H)-dione, 2-[4-[[3-(2-methoxyphenyl)propyl]methylamino]butyl]-
CID 14566704

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-5-methoxybenzo[f]isoindole-1,3-dione?
The IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-5-methoxybenzo[f]isoindole-1,3-dione (CID 155529087) is 2-[2-(4-fluorophenyl)ethyl]-5-methoxybenzo[f]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(4-fluorophenyl)ethyl]-5-methoxybenzo[f]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(4-fluorophenyl)ethyl]-5-methoxybenzo[f]isoindole-1,3-dione is COc1cccc2cc3c(cc12)C(=O)N(CCc1ccc(F)cc1)C3=O.
What is the InChIKey of 2-[2-(4-fluorophenyl)ethyl]-5-methoxybenzo[f]isoindole-1,3-dione?
The InChIKey is TZBNKLNJZOVSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FNO3/c1-26-19-4-2-3-14-11-17-18(12-16(14)19)21(25)23(20(17)24)10-9-13-5-7-15(22)8-6-13/h2-8,11-12H,9-10H2,1H3.
What are the key properties of 2-[2-(4-fluorophenyl)ethyl]-5-methoxybenzo[f]isoindole-1,3-dione?
2-[2-(4-fluorophenyl)ethyl]-5-methoxybenzo[f]isoindole-1,3-dione has a molecular weight of 349.36 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)ethyl]-5-methoxybenzo[f]isoindole-1,3-dione is sourced from PubChem (CID 155529087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).