methyl 4-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2-dihydroquinazolin-3-yl]butanoate

C20H20N2O5 — CID 122179904

IUPACmethyl 4-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2-dihydroquinazolin-3-yl]butanoate
SMILESCOC(=O)CCCN1C(=O)c2ccccc2NC1c1ccc2c(c1)OCO2
InChIInChI=1S/C20H20N2O5/c1-25-18(23)7-4-10-22-19(13-8-9-16-17(11-13)27-12-26-16)21-15-6-3-2-5-14(15)20(22)24/h2-3,5-6,8-9,11,19,21H,4,7,10,12H2,1H3
InChIKeyUAFKHKMLMDSULZ-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.93
Rot. Bonds5

About methyl 4-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2-dihydroquinazolin-3-yl]butanoate

methyl 4-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2-dihydroquinazolin-3-yl]butanoate (PubChem CID 122179904) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is methyl 4-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2-dihydroquinazolin-3-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2-dihydroquinazolin-3-yl]butanoate
PubChem CID122179904
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Namemethyl 4-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2-dihydroquinazolin-3-yl]butanoate
SMILESCOC(=O)CCCN1C(=O)c2ccccc2NC1c1ccc2c(c1)OCO2
InChIInChI=1S/C20H20N2O5/c1-25-18(23)7-4-10-22-19(13-8-9-16-17(11-13)27-12-26-16)21-15-6-3-2-5-14(15)20(22)24/h2-3,5-6,8-9,11,19,21H,4,7,10,12H2,1H3
InChIKeyUAFKHKMLMDSULZ-UHFFFAOYSA-N
XLogP2.93
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2-dihydroquinazolin-3-yl]butanoate?
The IUPAC name of methyl 4-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2-dihydroquinazolin-3-yl]butanoate (CID 122179904) is methyl 4-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2-dihydroquinazolin-3-yl]butanoate.
What is the SMILES notation for methyl 4-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2-dihydroquinazolin-3-yl]butanoate?
The canonical SMILES for methyl 4-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2-dihydroquinazolin-3-yl]butanoate is COC(=O)CCCN1C(=O)c2ccccc2NC1c1ccc2c(c1)OCO2.
What is the InChIKey of methyl 4-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2-dihydroquinazolin-3-yl]butanoate?
The InChIKey is UAFKHKMLMDSULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-25-18(23)7-4-10-22-19(13-8-9-16-17(11-13)27-12-26-16)21-15-6-3-2-5-14(15)20(22)24/h2-3,5-6,8-9,11,19,21H,4,7,10,12H2,1H3.
What are the key properties of methyl 4-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2-dihydroquinazolin-3-yl]butanoate?
methyl 4-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2-dihydroquinazolin-3-yl]butanoate has a molecular weight of 368.39 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2-dihydroquinazolin-3-yl]butanoate is sourced from PubChem (CID 122179904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).