2-(2-ethylphenyl)-5-methoxybenzo[f]isoindole-1,3-dione

C21H17NO3 — CID 155553921

IUPAC2-(2-ethylphenyl)-5-methoxybenzo[f]isoindole-1,3-dione
SMILESCCc1ccccc1N1C(=O)c2cc3cccc(OC)c3cc2C1=O
InChIInChI=1S/C21H17NO3/c1-3-13-7-4-5-9-18(13)22-20(23)16-11-14-8-6-10-19(25-2)15(14)12-17(16)21(22)24/h4-12H,3H2,1-2H3
InChIKeyXYDPBMFSRNEGBI-UHFFFAOYSA-N
MW331.37 g/mol
LogP4.21
Rot. Bonds3

About 2-(2-ethylphenyl)-5-methoxybenzo[f]isoindole-1,3-dione

2-(2-ethylphenyl)-5-methoxybenzo[f]isoindole-1,3-dione (PubChem CID 155553921) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-(2-ethylphenyl)-5-methoxybenzo[f]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-ethylphenyl)-5-methoxybenzo[f]isoindole-1,3-dione
PubChem CID155553921
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name2-(2-ethylphenyl)-5-methoxybenzo[f]isoindole-1,3-dione
SMILESCCc1ccccc1N1C(=O)c2cc3cccc(OC)c3cc2C1=O
InChIInChI=1S/C21H17NO3/c1-3-13-7-4-5-9-18(13)22-20(23)16-11-14-8-6-10-19(25-2)15(14)12-17(16)21(22)24/h4-12H,3H2,1-2H3
InChIKeyXYDPBMFSRNEGBI-UHFFFAOYSA-N
XLogP4.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 54.21
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

2-[4-(Dimethylamino)phenyl]-5-methoxyisoindole-1,3-dione
CID 25270868
1H-Isoindole-1,3(2H)-dione, 2-(4-methoxy-2-methylphenyl)-
CID 10492042
Sauristolactam
CID 131002
Cepharanone B
CID 162739
Aristolactam Biii
CID 14526428
14,15-Dimethoxy-10-methyl-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one
CID 21680139
N-{4-[2-(4-Methoxyphenyl)ethyl]phenyl}phthalimide
CID 44537911
2-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]isoindole-1,3-dione
CID 122192273
5-Methyl-6-(4-(4-(naphthalen-1-yl)piperazin-1-yl)butoxy)isoindolin-1-one
CID 52946835
3-methoxy-N-(2-methylphenyl)naphthalene-2-carboxamide
CID 750181
2,3-Dihydroindol-1-yl-(3-methoxynaphthalen-2-yl)methanone
CID 2634576
5-{2-[((R)-5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amino]-ethyl}-1,3-dihydro-indol-2-one
CID 10761290

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylphenyl)-5-methoxybenzo[f]isoindole-1,3-dione?
The IUPAC name of 2-(2-ethylphenyl)-5-methoxybenzo[f]isoindole-1,3-dione (CID 155553921) is 2-(2-ethylphenyl)-5-methoxybenzo[f]isoindole-1,3-dione.
What is the SMILES notation for 2-(2-ethylphenyl)-5-methoxybenzo[f]isoindole-1,3-dione?
The canonical SMILES for 2-(2-ethylphenyl)-5-methoxybenzo[f]isoindole-1,3-dione is CCc1ccccc1N1C(=O)c2cc3cccc(OC)c3cc2C1=O.
What is the InChIKey of 2-(2-ethylphenyl)-5-methoxybenzo[f]isoindole-1,3-dione?
The InChIKey is XYDPBMFSRNEGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3/c1-3-13-7-4-5-9-18(13)22-20(23)16-11-14-8-6-10-19(25-2)15(14)12-17(16)21(22)24/h4-12H,3H2,1-2H3.
What are the key properties of 2-(2-ethylphenyl)-5-methoxybenzo[f]isoindole-1,3-dione?
2-(2-ethylphenyl)-5-methoxybenzo[f]isoindole-1,3-dione has a molecular weight of 331.37 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylphenyl)-5-methoxybenzo[f]isoindole-1,3-dione is sourced from PubChem (CID 155553921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).