[2-[(E)-2-[3-(2-ethyl-6-methoxyphenyl)-4-oxoquinazolin-2-yl]ethenyl]-6-methoxyphenyl] acetate

C28H26N2O5 — CID 89224763

IUPAC[2-[(E)-2-[3-(2-ethyl-6-methoxyphenyl)-4-oxoquinazolin-2-yl]ethenyl]-6-methoxyphenyl] acetate
SMILESCCc1cccc(OC)c1-n1c(/C=C/c2cccc(OC)c2OC(C)=O)nc2ccccc2c1=O
InChIInChI=1S/C28H26N2O5/c1-5-19-10-8-14-23(33-3)26(19)30-25(29-22-13-7-6-12-21(22)28(30)32)17-16-20-11-9-15-24(34-4)27(20)35-18(2)31/h6-17H,5H2,1-4H3/b17-16+
InChIKeyBQNSJBZPRGKMFX-WUKNDPDISA-N
MW470.53 g/mol
LogP5.06
Rot. Bonds7

About [2-[(E)-2-[3-(2-ethyl-6-methoxyphenyl)-4-oxoquinazolin-2-yl]ethenyl]-6-methoxyphenyl] acetate

[2-[(E)-2-[3-(2-ethyl-6-methoxyphenyl)-4-oxoquinazolin-2-yl]ethenyl]-6-methoxyphenyl] acetate (PubChem CID 89224763) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is [2-[(E)-2-[3-(2-ethyl-6-methoxyphenyl)-4-oxoquinazolin-2-yl]ethenyl]-6-methoxyphenyl] acetate.

Molecular Properties

Compound Name[2-[(E)-2-[3-(2-ethyl-6-methoxyphenyl)-4-oxoquinazolin-2-yl]ethenyl]-6-methoxyphenyl] acetate
PubChem CID89224763
Molecular FormulaC28H26N2O5
Molecular Weight470.53 g/mol
Exact Mass470.18
IUPAC Name[2-[(E)-2-[3-(2-ethyl-6-methoxyphenyl)-4-oxoquinazolin-2-yl]ethenyl]-6-methoxyphenyl] acetate
SMILESCCc1cccc(OC)c1-n1c(/C=C/c2cccc(OC)c2OC(C)=O)nc2ccccc2c1=O
InChIInChI=1S/C28H26N2O5/c1-5-19-10-8-14-23(33-3)26(19)30-25(29-22-13-7-6-12-21(22)28(30)32)17-16-20-11-9-15-24(34-4)27(20)35-18(2)31/h6-17H,5H2,1-4H3/b17-16+
InChIKeyBQNSJBZPRGKMFX-WUKNDPDISA-N
XLogP5.06
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-2-[3-(2-ethyl-6-methoxyphenyl)-4-oxoquinazolin-2-yl]ethenyl]-6-methoxyphenyl] acetate?
The IUPAC name of [2-[(E)-2-[3-(2-ethyl-6-methoxyphenyl)-4-oxoquinazolin-2-yl]ethenyl]-6-methoxyphenyl] acetate (CID 89224763) is [2-[(E)-2-[3-(2-ethyl-6-methoxyphenyl)-4-oxoquinazolin-2-yl]ethenyl]-6-methoxyphenyl] acetate.
What is the SMILES notation for [2-[(E)-2-[3-(2-ethyl-6-methoxyphenyl)-4-oxoquinazolin-2-yl]ethenyl]-6-methoxyphenyl] acetate?
The canonical SMILES for [2-[(E)-2-[3-(2-ethyl-6-methoxyphenyl)-4-oxoquinazolin-2-yl]ethenyl]-6-methoxyphenyl] acetate is CCc1cccc(OC)c1-n1c(/C=C/c2cccc(OC)c2OC(C)=O)nc2ccccc2c1=O.
What is the InChIKey of [2-[(E)-2-[3-(2-ethyl-6-methoxyphenyl)-4-oxoquinazolin-2-yl]ethenyl]-6-methoxyphenyl] acetate?
The InChIKey is BQNSJBZPRGKMFX-WUKNDPDISA-N. The full InChI is InChI=1S/C28H26N2O5/c1-5-19-10-8-14-23(33-3)26(19)30-25(29-22-13-7-6-12-21(22)28(30)32)17-16-20-11-9-15-24(34-4)27(20)35-18(2)31/h6-17H,5H2,1-4H3/b17-16+.
What are the key properties of [2-[(E)-2-[3-(2-ethyl-6-methoxyphenyl)-4-oxoquinazolin-2-yl]ethenyl]-6-methoxyphenyl] acetate?
[2-[(E)-2-[3-(2-ethyl-6-methoxyphenyl)-4-oxoquinazolin-2-yl]ethenyl]-6-methoxyphenyl] acetate has a molecular weight of 470.53 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-2-[3-(2-ethyl-6-methoxyphenyl)-4-oxoquinazolin-2-yl]ethenyl]-6-methoxyphenyl] acetate is sourced from PubChem (CID 89224763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).