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

C27H23N3O5 — CID 122192953

IUPAC4-ethoxy-2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione
SMILESCCOc1cccc2c1C(=O)N(CCc1nc3ccccc3c(=O)n1-c1ccc(OC)cc1)C2=O
InChIInChI=1S/C27H23N3O5/c1-3-35-22-10-6-8-20-24(22)27(33)29(25(20)31)16-15-23-28-21-9-5-4-7-19(21)26(32)30(23)17-11-13-18(34-2)14-12-17/h4-14H,3,15-16H2,1-2H3
InChIKeyAFNFUXDJGFZZNG-UHFFFAOYSA-N
MW469.50 g/mol
LogP3.63
Rot. Bonds7

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

4-ethoxy-2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione (PubChem CID 122192953) has the molecular formula C27H23N3O5 and a molecular weight of 469.50 g/mol. Its IUPAC name is 4-ethoxy-2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-ethoxy-2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione
PubChem CID122192953
Molecular FormulaC27H23N3O5
Molecular Weight469.50 g/mol
Exact Mass469.16
IUPAC Name4-ethoxy-2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione
SMILESCCOc1cccc2c1C(=O)N(CCc1nc3ccccc3c(=O)n1-c1ccc(OC)cc1)C2=O
InChIInChI=1S/C27H23N3O5/c1-3-35-22-10-6-8-20-24(22)27(33)29(25(20)31)16-15-23-28-21-9-5-4-7-19(21)26(32)30(23)17-11-13-18(34-2)14-12-17/h4-14H,3,15-16H2,1-2H3
InChIKeyAFNFUXDJGFZZNG-UHFFFAOYSA-N
XLogP3.63
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-ethoxy-2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 4-ethoxy-2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione (CID 122192953) is 4-ethoxy-2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 4-ethoxy-2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 4-ethoxy-2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione is CCOc1cccc2c1C(=O)N(CCc1nc3ccccc3c(=O)n1-c1ccc(OC)cc1)C2=O.
What is the InChIKey of 4-ethoxy-2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione?
The InChIKey is AFNFUXDJGFZZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O5/c1-3-35-22-10-6-8-20-24(22)27(33)29(25(20)31)16-15-23-28-21-9-5-4-7-19(21)26(32)30(23)17-11-13-18(34-2)14-12-17/h4-14H,3,15-16H2,1-2H3.
What are the key properties of 4-ethoxy-2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione?
4-ethoxy-2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione has a molecular weight of 469.50 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 122192953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).