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

C23H21NO3 — CID 155543970

IUPAC2-(4-butylphenyl)-5-methoxybenzo[f]isoindole-1,3-dione
SMILESCCCCc1ccc(N2C(=O)c3cc4cccc(OC)c4cc3C2=O)cc1
InChIInChI=1S/C23H21NO3/c1-3-4-6-15-9-11-17(12-10-15)24-22(25)19-13-16-7-5-8-21(27-2)18(16)14-20(19)23(24)26/h5,7-14H,3-4,6H2,1-2H3
InChIKeyGPMJVKPQJYKMJT-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.99
Rot. Bonds5

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

2-(4-butylphenyl)-5-methoxybenzo[f]isoindole-1,3-dione (PubChem CID 155543970) has the molecular formula C23H21NO3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-(4-butylphenyl)-5-methoxybenzo[f]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-butylphenyl)-5-methoxybenzo[f]isoindole-1,3-dione
PubChem CID155543970
Molecular FormulaC23H21NO3
Molecular Weight359.43 g/mol
Exact Mass359.15
IUPAC Name2-(4-butylphenyl)-5-methoxybenzo[f]isoindole-1,3-dione
SMILESCCCCc1ccc(N2C(=O)c3cc4cccc(OC)c4cc3C2=O)cc1
InChIInChI=1S/C23H21NO3/c1-3-4-6-15-9-11-17(12-10-15)24-22(25)19-13-16-7-5-8-21(27-2)18(16)14-20(19)23(24)26/h5,7-14H,3-4,6H2,1-2H3
InChIKeyGPMJVKPQJYKMJT-UHFFFAOYSA-N
XLogP4.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.99
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
3-methoxy-N-(4-methylphenyl)-2-naphthamide
CID 790572
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
2,3-Dihydroindol-1-yl-(3-methoxynaphthalen-2-yl)methanone
CID 2634576
2-(4-(4,9-Diethoxy-1,3-dioxo-1H-benzo[f]isoindol-2(3H)-yl)phenyl)acetic acid
CID 10223809
5-{2-[((R)-5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amino]-ethyl}-1,3-dihydro-indol-2-one
CID 10761290
4,5,14,15-Tetramethoxy-10-methyl-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one
CID 14526434
2-[4-(4,9-Dimethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetic acid
CID 21079296

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylphenyl)-5-methoxybenzo[f]isoindole-1,3-dione?
The IUPAC name of 2-(4-butylphenyl)-5-methoxybenzo[f]isoindole-1,3-dione (CID 155543970) is 2-(4-butylphenyl)-5-methoxybenzo[f]isoindole-1,3-dione.
What is the SMILES notation for 2-(4-butylphenyl)-5-methoxybenzo[f]isoindole-1,3-dione?
The canonical SMILES for 2-(4-butylphenyl)-5-methoxybenzo[f]isoindole-1,3-dione is CCCCc1ccc(N2C(=O)c3cc4cccc(OC)c4cc3C2=O)cc1.
What is the InChIKey of 2-(4-butylphenyl)-5-methoxybenzo[f]isoindole-1,3-dione?
The InChIKey is GPMJVKPQJYKMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3/c1-3-4-6-15-9-11-17(12-10-15)24-22(25)19-13-16-7-5-8-21(27-2)18(16)14-20(19)23(24)26/h5,7-14H,3-4,6H2,1-2H3.
What are the key properties of 2-(4-butylphenyl)-5-methoxybenzo[f]isoindole-1,3-dione?
2-(4-butylphenyl)-5-methoxybenzo[f]isoindole-1,3-dione has a molecular weight of 359.43 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylphenyl)-5-methoxybenzo[f]isoindole-1,3-dione is sourced from PubChem (CID 155543970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).