2-[[6,8-dibromo-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione

C24H15Br2N3O4 — CID 3076467

IUPAC2-[[6,8-dibromo-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione
SMILESCOc1ccc(-n2c(CN3C(=O)c4ccccc4C3=O)nc3c(Br)cc(Br)cc3c2=O)cc1
InChIInChI=1S/C24H15Br2N3O4/c1-33-15-8-6-14(7-9-15)29-20(27-21-18(24(29)32)10-13(25)11-19(21)26)12-28-22(30)16-4-2-3-5-17(16)23(28)31/h2-11H,12H2,1H3
InChIKeyMUNZMVAOLXKXKX-UHFFFAOYSA-N
MW569.21 g/mol
LogP4.72
Rot. Bonds4

About 2-[[6,8-dibromo-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione

2-[[6,8-dibromo-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione (PubChem CID 3076467) has the molecular formula C24H15Br2N3O4 and a molecular weight of 569.21 g/mol. Its IUPAC name is 2-[[6,8-dibromo-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[6,8-dibromo-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione
PubChem CID3076467
Molecular FormulaC24H15Br2N3O4
Molecular Weight569.21 g/mol
Exact Mass566.94
IUPAC Name2-[[6,8-dibromo-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione
SMILESCOc1ccc(-n2c(CN3C(=O)c4ccccc4C3=O)nc3c(Br)cc(Br)cc3c2=O)cc1
InChIInChI=1S/C24H15Br2N3O4/c1-33-15-8-6-14(7-9-15)29-20(27-21-18(24(29)32)10-13(25)11-19(21)26)12-28-22(30)16-4-2-3-5-17(16)23(28)31/h2-11H,12H2,1H3
InChIKeyMUNZMVAOLXKXKX-UHFFFAOYSA-N
XLogP4.72
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.21
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[6,8-dibromo-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[6,8-dibromo-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione (CID 3076467) is 2-[[6,8-dibromo-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[6,8-dibromo-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[6,8-dibromo-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione is COc1ccc(-n2c(CN3C(=O)c4ccccc4C3=O)nc3c(Br)cc(Br)cc3c2=O)cc1.
What is the InChIKey of 2-[[6,8-dibromo-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione?
The InChIKey is MUNZMVAOLXKXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Br2N3O4/c1-33-15-8-6-14(7-9-15)29-20(27-21-18(24(29)32)10-13(25)11-19(21)26)12-28-22(30)16-4-2-3-5-17(16)23(28)31/h2-11H,12H2,1H3.
What are the key properties of 2-[[6,8-dibromo-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione?
2-[[6,8-dibromo-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione has a molecular weight of 569.21 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6,8-dibromo-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 3076467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).