2-[(E)-2-(3-bromophenyl)ethenyl]-6-iodo-3-(3-methoxyphenyl)quinazolin-4-one

C23H16BrIN2O2 — CID 6238237

IUPAC2-[(E)-2-(3-bromophenyl)ethenyl]-6-iodo-3-(3-methoxyphenyl)quinazolin-4-one
SMILESCOc1cccc(-n2c(/C=C/c3cccc(Br)c3)nc3ccc(I)cc3c2=O)c1
InChIInChI=1S/C23H16BrIN2O2/c1-29-19-7-3-6-18(14-19)27-22(11-8-15-4-2-5-16(24)12-15)26-21-10-9-17(25)13-20(21)23(27)28/h2-14H,1H3/b11-8+
InChIKeyMZPSIFWUFILXEI-DHZHZOJOSA-N
MW559.20 g/mol
LogP5.93
Rot. Bonds4

About 2-[(E)-2-(3-bromophenyl)ethenyl]-6-iodo-3-(3-methoxyphenyl)quinazolin-4-one

2-[(E)-2-(3-bromophenyl)ethenyl]-6-iodo-3-(3-methoxyphenyl)quinazolin-4-one (PubChem CID 6238237) has the molecular formula C23H16BrIN2O2 and a molecular weight of 559.20 g/mol. Its IUPAC name is 2-[(E)-2-(3-bromophenyl)ethenyl]-6-iodo-3-(3-methoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-2-(3-bromophenyl)ethenyl]-6-iodo-3-(3-methoxyphenyl)quinazolin-4-one
PubChem CID6238237
Molecular FormulaC23H16BrIN2O2
Molecular Weight559.20 g/mol
Exact Mass557.94
IUPAC Name2-[(E)-2-(3-bromophenyl)ethenyl]-6-iodo-3-(3-methoxyphenyl)quinazolin-4-one
SMILESCOc1cccc(-n2c(/C=C/c3cccc(Br)c3)nc3ccc(I)cc3c2=O)c1
InChIInChI=1S/C23H16BrIN2O2/c1-29-19-7-3-6-18(14-19)27-22(11-8-15-4-2-5-16(24)12-15)26-21-10-9-17(25)13-20(21)23(27)28/h2-14H,1H3/b11-8+
InChIKeyMZPSIFWUFILXEI-DHZHZOJOSA-N
XLogP5.93
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.20
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-bromophenyl)ethenyl]-6-iodo-3-(3-methoxyphenyl)quinazolin-4-one?
The IUPAC name of 2-[(E)-2-(3-bromophenyl)ethenyl]-6-iodo-3-(3-methoxyphenyl)quinazolin-4-one (CID 6238237) is 2-[(E)-2-(3-bromophenyl)ethenyl]-6-iodo-3-(3-methoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(E)-2-(3-bromophenyl)ethenyl]-6-iodo-3-(3-methoxyphenyl)quinazolin-4-one?
The canonical SMILES for 2-[(E)-2-(3-bromophenyl)ethenyl]-6-iodo-3-(3-methoxyphenyl)quinazolin-4-one is COc1cccc(-n2c(/C=C/c3cccc(Br)c3)nc3ccc(I)cc3c2=O)c1.
What is the InChIKey of 2-[(E)-2-(3-bromophenyl)ethenyl]-6-iodo-3-(3-methoxyphenyl)quinazolin-4-one?
The InChIKey is MZPSIFWUFILXEI-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H16BrIN2O2/c1-29-19-7-3-6-18(14-19)27-22(11-8-15-4-2-5-16(24)12-15)26-21-10-9-17(25)13-20(21)23(27)28/h2-14H,1H3/b11-8+.
What are the key properties of 2-[(E)-2-(3-bromophenyl)ethenyl]-6-iodo-3-(3-methoxyphenyl)quinazolin-4-one?
2-[(E)-2-(3-bromophenyl)ethenyl]-6-iodo-3-(3-methoxyphenyl)quinazolin-4-one has a molecular weight of 559.20 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3-bromophenyl)ethenyl]-6-iodo-3-(3-methoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 6238237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).