4-bromo-2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione

C25H18BrN3O4 — CID 66678348

IUPAC4-bromo-2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione
SMILESCOc1ccc(-n2c(CCN3C(=O)c4cccc(Br)c4C3=O)nc3ccccc3c2=O)cc1
InChIInChI=1S/C25H18BrN3O4/c1-33-16-11-9-15(10-12-16)29-21(27-20-8-3-2-5-17(20)24(29)31)13-14-28-23(30)18-6-4-7-19(26)22(18)25(28)32/h2-12H,13-14H2,1H3
InChIKeyIHMURDCDXOXWMX-UHFFFAOYSA-N
MW504.34 g/mol
LogP4.00
Rot. Bonds5

About 4-bromo-2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione

4-bromo-2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione (PubChem CID 66678348) has the molecular formula C25H18BrN3O4 and a molecular weight of 504.34 g/mol. Its IUPAC name is 4-bromo-2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-bromo-2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione
PubChem CID66678348
Molecular FormulaC25H18BrN3O4
Molecular Weight504.34 g/mol
Exact Mass503.05
IUPAC Name4-bromo-2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione
SMILESCOc1ccc(-n2c(CCN3C(=O)c4cccc(Br)c4C3=O)nc3ccccc3c2=O)cc1
InChIInChI=1S/C25H18BrN3O4/c1-33-16-11-9-15(10-12-16)29-21(27-20-8-3-2-5-17(20)24(29)31)13-14-28-23(30)18-6-4-7-19(26)22(18)25(28)32/h2-12H,13-14H2,1H3
InChIKeyIHMURDCDXOXWMX-UHFFFAOYSA-N
XLogP4.00
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.34
LogP ≤ 54.00
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 4-bromo-2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 4-bromo-2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione (CID 66678348) is 4-bromo-2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 4-bromo-2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 4-bromo-2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione is COc1ccc(-n2c(CCN3C(=O)c4cccc(Br)c4C3=O)nc3ccccc3c2=O)cc1.
What is the InChIKey of 4-bromo-2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione?
The InChIKey is IHMURDCDXOXWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrN3O4/c1-33-16-11-9-15(10-12-16)29-21(27-20-8-3-2-5-17(20)24(29)31)13-14-28-23(30)18-6-4-7-19(26)22(18)25(28)32/h2-12H,13-14H2,1H3.
What are the key properties of 4-bromo-2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione?
4-bromo-2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione has a molecular weight of 504.34 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 66678348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).