1,3-benzodioxol-5-yl 3-(4-oxo-3H-quinazolin-2-yl)propanoate

C18H14N2O5 — CID 135809794

IUPAC1,3-benzodioxol-5-yl 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESO=C(CCc1nc2ccccc2c(=O)[nH]1)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C18H14N2O5/c21-17(25-11-5-6-14-15(9-11)24-10-23-14)8-7-16-19-13-4-2-1-3-12(13)18(22)20-16/h1-6,9H,7-8,10H2,(H,19,20,22)
InChIKeySGSIAFPEWNDIMP-UHFFFAOYSA-N
MW338.32 g/mol
LogP2.19
Rot. Bonds4

About 1,3-benzodioxol-5-yl 3-(4-oxo-3H-quinazolin-2-yl)propanoate

1,3-benzodioxol-5-yl 3-(4-oxo-3H-quinazolin-2-yl)propanoate (PubChem CID 135809794) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 3-(4-oxo-3H-quinazolin-2-yl)propanoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 3-(4-oxo-3H-quinazolin-2-yl)propanoate
PubChem CID135809794
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Name1,3-benzodioxol-5-yl 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESO=C(CCc1nc2ccccc2c(=O)[nH]1)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C18H14N2O5/c21-17(25-11-5-6-14-15(9-11)24-10-23-14)8-7-16-19-13-4-2-1-3-12(13)18(22)20-16/h1-6,9H,7-8,10H2,(H,19,20,22)
InChIKeySGSIAFPEWNDIMP-UHFFFAOYSA-N
XLogP2.19
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135511812
(2,6-dimethylphenyl) 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135809791
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135711264
[4-(2-oxopyrrolidin-1-yl)phenyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 137306620
2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-3H-quinazolin-4-one
CID 135471876
[4-[(2-chlorobenzoyl)amino]phenyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 137299587
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]benzamide
CID 135616497
[(3R)-2-oxooxolan-3-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831841
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylprop-2-enamide
CID 135417663
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135417635
2-[3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
CID 135781225
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea
CID 135429180

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The IUPAC name of 1,3-benzodioxol-5-yl 3-(4-oxo-3H-quinazolin-2-yl)propanoate (CID 135809794) is 1,3-benzodioxol-5-yl 3-(4-oxo-3H-quinazolin-2-yl)propanoate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The canonical SMILES for 1,3-benzodioxol-5-yl 3-(4-oxo-3H-quinazolin-2-yl)propanoate is O=C(CCc1nc2ccccc2c(=O)[nH]1)Oc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-yl 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The InChIKey is SGSIAFPEWNDIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5/c21-17(25-11-5-6-14-15(9-11)24-10-23-14)8-7-16-19-13-4-2-1-3-12(13)18(22)20-16/h1-6,9H,7-8,10H2,(H,19,20,22).
What are the key properties of 1,3-benzodioxol-5-yl 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
1,3-benzodioxol-5-yl 3-(4-oxo-3H-quinazolin-2-yl)propanoate has a molecular weight of 338.32 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl 3-(4-oxo-3H-quinazolin-2-yl)propanoate is sourced from PubChem (CID 135809794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).