[3-benzyl-7-(2-methoxyethoxy)-4-oxoquinazolin-6-yl] acetate

C20H20N2O5 — CID 58896728

IUPAC[3-benzyl-7-(2-methoxyethoxy)-4-oxoquinazolin-6-yl] acetate
SMILESCOCCOc1cc2ncn(Cc3ccccc3)c(=O)c2cc1OC(C)=O
InChIInChI=1S/C20H20N2O5/c1-14(23)27-19-10-16-17(11-18(19)26-9-8-25-2)21-13-22(20(16)24)12-15-6-4-3-5-7-15/h3-7,10-11,13H,8-9,12H2,1-2H3
InChIKeyPUDUYHHMISDVFY-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.40
Rot. Bonds7

About [3-benzyl-7-(2-methoxyethoxy)-4-oxoquinazolin-6-yl] acetate

[3-benzyl-7-(2-methoxyethoxy)-4-oxoquinazolin-6-yl] acetate (PubChem CID 58896728) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is [3-benzyl-7-(2-methoxyethoxy)-4-oxoquinazolin-6-yl] acetate.

Molecular Properties

Compound Name[3-benzyl-7-(2-methoxyethoxy)-4-oxoquinazolin-6-yl] acetate
PubChem CID58896728
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name[3-benzyl-7-(2-methoxyethoxy)-4-oxoquinazolin-6-yl] acetate
SMILESCOCCOc1cc2ncn(Cc3ccccc3)c(=O)c2cc1OC(C)=O
InChIInChI=1S/C20H20N2O5/c1-14(23)27-19-10-16-17(11-18(19)26-9-8-25-2)21-13-22(20(16)24)12-15-6-4-3-5-7-15/h3-7,10-11,13H,8-9,12H2,1-2H3
InChIKeyPUDUYHHMISDVFY-UHFFFAOYSA-N
XLogP2.40
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-benzyl-7-(2-methoxyethoxy)-4-oxoquinazolin-6-yl] acetate?
The IUPAC name of [3-benzyl-7-(2-methoxyethoxy)-4-oxoquinazolin-6-yl] acetate (CID 58896728) is [3-benzyl-7-(2-methoxyethoxy)-4-oxoquinazolin-6-yl] acetate.
What is the SMILES notation for [3-benzyl-7-(2-methoxyethoxy)-4-oxoquinazolin-6-yl] acetate?
The canonical SMILES for [3-benzyl-7-(2-methoxyethoxy)-4-oxoquinazolin-6-yl] acetate is COCCOc1cc2ncn(Cc3ccccc3)c(=O)c2cc1OC(C)=O.
What is the InChIKey of [3-benzyl-7-(2-methoxyethoxy)-4-oxoquinazolin-6-yl] acetate?
The InChIKey is PUDUYHHMISDVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-14(23)27-19-10-16-17(11-18(19)26-9-8-25-2)21-13-22(20(16)24)12-15-6-4-3-5-7-15/h3-7,10-11,13H,8-9,12H2,1-2H3.
What are the key properties of [3-benzyl-7-(2-methoxyethoxy)-4-oxoquinazolin-6-yl] acetate?
[3-benzyl-7-(2-methoxyethoxy)-4-oxoquinazolin-6-yl] acetate has a molecular weight of 368.39 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzyl-7-(2-methoxyethoxy)-4-oxoquinazolin-6-yl] acetate is sourced from PubChem (CID 58896728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).