4,9-bis(2-methoxyphenyl)benzo[f]isoindole-1,3-dione

C26H19NO4 — CID 101112067

IUPAC4,9-bis(2-methoxyphenyl)benzo[f]isoindole-1,3-dione
SMILESCOc1ccccc1-c1c2c(c(-c3ccccc3OC)c3ccccc13)C(=O)NC2=O
InChIInChI=1S/C26H19NO4/c1-30-19-13-7-5-11-17(19)21-15-9-3-4-10-16(15)22(18-12-6-8-14-20(18)31-2)24-23(21)25(28)27-26(24)29/h3-14H,1-2H3,(H,27,28,29)
InChIKeyBRFISXNAPSJGEH-UHFFFAOYSA-N
MW409.44 g/mol
LogP5.07
Rot. Bonds4

About 4,9-bis(2-methoxyphenyl)benzo[f]isoindole-1,3-dione

4,9-bis(2-methoxyphenyl)benzo[f]isoindole-1,3-dione (PubChem CID 101112067) has the molecular formula C26H19NO4 and a molecular weight of 409.44 g/mol. Its IUPAC name is 4,9-bis(2-methoxyphenyl)benzo[f]isoindole-1,3-dione.

Molecular Properties

Compound Name4,9-bis(2-methoxyphenyl)benzo[f]isoindole-1,3-dione
PubChem CID101112067
Molecular FormulaC26H19NO4
Molecular Weight409.44 g/mol
Exact Mass409.13
IUPAC Name4,9-bis(2-methoxyphenyl)benzo[f]isoindole-1,3-dione
SMILESCOc1ccccc1-c1c2c(c(-c3ccccc3OC)c3ccccc13)C(=O)NC2=O
InChIInChI=1S/C26H19NO4/c1-30-19-13-7-5-11-17(19)21-15-9-3-4-10-16(15)22(18-12-6-8-14-20(18)31-2)24-23(21)25(28)27-26(24)29/h3-14H,1-2H3,(H,27,28,29)
InChIKeyBRFISXNAPSJGEH-UHFFFAOYSA-N
XLogP5.07
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.44
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7,8-Dimethoxy-5-methyl-1H-benzo[e]isoindole-1,3(2H)-dione
CID 44252656
7H-1,3-Benzodioxolo[4,5-f]isoindole-7,9(8H)-dione, 10-(3,4-dimethoxyphenyl)-
CID 5273785
2-[6-[Ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-5-[2-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 25149264
5-Ethyl-7,8-dimethoxy-1H-benzo[e]isoindole-1,3(2H)-dione
CID 44252657
5-Naphthalen-2-yloxyisoindole-1,3-dione
CID 53484091
8-Methoxy-4-methylbenzo[e]isoindole-1,3-dione
CID 45484141
Methyl 1,3-dioxo-4-(2-phenylmethoxypropyl)benzo[e]isoindole-7-carboxylate
CID 45484142
Methyl 1,3-dioxo-4-(2-phenylmethoxyethyl)benzo[e]isoindole-7-carboxylate
CID 45484197
N-(1,3-dioxoisoindol-2-yl)-2-(6-methoxynaphthalen-2-yl)propanamide
CID 49787660
7H-1,3-Benzodioxolo[4,5-f]isoindole-7,9(8H)-dione, 10-(1,3-benzodioxol-5-yl)-
CID 5273783
5-Methoxy-2-pentylbenzo[f]isoindole-1,3-dione
CID 148582670
2-Benzyl-5-methoxybenzo[f]isoindole-1,3-dione
CID 155511597

Frequently Asked Questions

What is the IUPAC name of 4,9-bis(2-methoxyphenyl)benzo[f]isoindole-1,3-dione?
The IUPAC name of 4,9-bis(2-methoxyphenyl)benzo[f]isoindole-1,3-dione (CID 101112067) is 4,9-bis(2-methoxyphenyl)benzo[f]isoindole-1,3-dione.
What is the SMILES notation for 4,9-bis(2-methoxyphenyl)benzo[f]isoindole-1,3-dione?
The canonical SMILES for 4,9-bis(2-methoxyphenyl)benzo[f]isoindole-1,3-dione is COc1ccccc1-c1c2c(c(-c3ccccc3OC)c3ccccc13)C(=O)NC2=O.
What is the InChIKey of 4,9-bis(2-methoxyphenyl)benzo[f]isoindole-1,3-dione?
The InChIKey is BRFISXNAPSJGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO4/c1-30-19-13-7-5-11-17(19)21-15-9-3-4-10-16(15)22(18-12-6-8-14-20(18)31-2)24-23(21)25(28)27-26(24)29/h3-14H,1-2H3,(H,27,28,29).
What are the key properties of 4,9-bis(2-methoxyphenyl)benzo[f]isoindole-1,3-dione?
4,9-bis(2-methoxyphenyl)benzo[f]isoindole-1,3-dione has a molecular weight of 409.44 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-bis(2-methoxyphenyl)benzo[f]isoindole-1,3-dione is sourced from PubChem (CID 101112067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).