methyl 3-(4-chloroquinazolin-7-yl)-2,3-dihydroxypropanoate

C12H11ClN2O4 — CID 171864805

IUPACmethyl 3-(4-chloroquinazolin-7-yl)-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1ccc2c(Cl)ncnc2c1
InChIInChI=1S/C12H11ClN2O4/c1-19-12(18)10(17)9(16)6-2-3-7-8(4-6)14-5-15-11(7)13/h2-5,9-10,16-17H,1H3
InChIKeyWUNPRHOUOULHKY-UHFFFAOYSA-N
MW282.68 g/mol
LogP0.85
Rot. Bonds3

About methyl 3-(4-chloroquinazolin-7-yl)-2,3-dihydroxypropanoate

methyl 3-(4-chloroquinazolin-7-yl)-2,3-dihydroxypropanoate (PubChem CID 171864805) has the molecular formula C12H11ClN2O4 and a molecular weight of 282.68 g/mol. Its IUPAC name is methyl 3-(4-chloroquinazolin-7-yl)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-(4-chloroquinazolin-7-yl)-2,3-dihydroxypropanoate
PubChem CID171864805
Molecular FormulaC12H11ClN2O4
Molecular Weight282.68 g/mol
Exact Mass282.04
IUPAC Namemethyl 3-(4-chloroquinazolin-7-yl)-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1ccc2c(Cl)ncnc2c1
InChIInChI=1S/C12H11ClN2O4/c1-19-12(18)10(17)9(16)6-2-3-7-8(4-6)14-5-15-11(7)13/h2-5,9-10,16-17H,1H3
InChIKeyWUNPRHOUOULHKY-UHFFFAOYSA-N
XLogP0.85
TPSA92.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.68
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-chloroquinazolin-7-yl)-2,3-dihydroxypropanamide
CID 171868914
methyl 3-(3-chloro-4-methylphenyl)-2,3-dihydroxypropanoate
CID 171863615
methyl 2,3-dihydroxy-3-quinolin-6-ylpropanoate
CID 171864271
methyl 2,3-dihydroxy-3-(6-methoxy-3-pyridinyl)propanoate
CID 171863841
ethyl 4-chloroquinazoline-7-carboxylate
CID 71743581
methyl 3-(1-chloroisoquinolin-4-yl)-2,3-dihydroxypropanoate
CID 171864822
methyl 2,3-dihydroxy-3-(4-oxo-1H-quinolin-7-yl)propanoate
CID 171864848
methyl 3-(2-amino-1,3-benzothiazol-5-yl)-2,3-dihydroxypropanoate
CID 171864257
methyl 3-(3,4-difluorophenyl)-2,3-dihydroxypropanoate
CID 171863651
methyl 3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropanoate
CID 171864392
methyl 3-(4-chloro-3-cyanophenyl)-2,3-dihydroxypropanoate
CID 171864068
methyl 3-(4-amino-3-hydroxyphenyl)-2,3-dihydroxypropanoate
CID 171863832

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chloroquinazolin-7-yl)-2,3-dihydroxypropanoate?
The IUPAC name of methyl 3-(4-chloroquinazolin-7-yl)-2,3-dihydroxypropanoate (CID 171864805) is methyl 3-(4-chloroquinazolin-7-yl)-2,3-dihydroxypropanoate.
What is the SMILES notation for methyl 3-(4-chloroquinazolin-7-yl)-2,3-dihydroxypropanoate?
The canonical SMILES for methyl 3-(4-chloroquinazolin-7-yl)-2,3-dihydroxypropanoate is COC(=O)C(O)C(O)c1ccc2c(Cl)ncnc2c1.
What is the InChIKey of methyl 3-(4-chloroquinazolin-7-yl)-2,3-dihydroxypropanoate?
The InChIKey is WUNPRHOUOULHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O4/c1-19-12(18)10(17)9(16)6-2-3-7-8(4-6)14-5-15-11(7)13/h2-5,9-10,16-17H,1H3.
What are the key properties of methyl 3-(4-chloroquinazolin-7-yl)-2,3-dihydroxypropanoate?
methyl 3-(4-chloroquinazolin-7-yl)-2,3-dihydroxypropanoate has a molecular weight of 282.68 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chloroquinazolin-7-yl)-2,3-dihydroxypropanoate is sourced from PubChem (CID 171864805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).