methyl 2-[3-(4-tert-butylphenyl)propanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate

C24H26N2O5 — CID 135814860

IUPACmethyl 2-[3-(4-tert-butylphenyl)propanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(COC(=O)CCc3ccc(C(C)(C)C)cc3)nc2c1
InChIInChI=1S/C24H26N2O5/c1-24(2,3)17-9-5-15(6-10-17)7-12-21(27)31-14-20-25-19-13-16(23(29)30-4)8-11-18(19)22(28)26-20/h5-6,8-11,13H,7,12,14H2,1-4H3,(H,25,26,28)
InChIKeyMKEWWIFUXHPZMO-UHFFFAOYSA-N
MW422.48 g/mol
LogP3.68
Rot. Bonds6

About methyl 2-[3-(4-tert-butylphenyl)propanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate

methyl 2-[3-(4-tert-butylphenyl)propanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate (PubChem CID 135814860) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is methyl 2-[3-(4-tert-butylphenyl)propanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(4-tert-butylphenyl)propanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
PubChem CID135814860
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Namemethyl 2-[3-(4-tert-butylphenyl)propanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(COC(=O)CCc3ccc(C(C)(C)C)cc3)nc2c1
InChIInChI=1S/C24H26N2O5/c1-24(2,3)17-9-5-15(6-10-17)7-12-21(27)31-14-20-25-19-13-16(23(29)30-4)8-11-18(19)22(28)26-20/h5-6,8-11,13H,7,12,14H2,1-4H3,(H,25,26,28)
InChIKeyMKEWWIFUXHPZMO-UHFFFAOYSA-N
XLogP3.68
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[3-(4-tert-butylphenyl)propanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate with MolForge

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Related Compounds

methyl 2-[4-(1,3-benzothiazol-2-yl)butanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135697646
methyl 2-[(3-methylfuran-2-carbonyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135687200
(4-oxo-3H-quinazolin-2-yl)methyl 4-tert-butylbenzoate
CID 135734936
methyl 4-oxo-2-[(2,4,5-trichlorophenoxy)methyl]-3H-quinazoline-7-carboxylate
CID 135887550
methyl 2-[(2,3-dimethylbenzoyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135549131
methyl 2-[(2,5-dichlorophenoxy)methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135836476
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate
CID 135729976
methyl 2-[(N-methylanilino)methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135549207
methyl 4-oxo-2-[(N'-propylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
CID 135729701
methyl 2-methylsulfanyl-4-oxo-3H-quinazoline-7-carboxylate
CID 135657698
methyl 2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135670697
methyl 2-[[(3-fluorophenyl)methyl-methylamino]methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135939363

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-tert-butylphenyl)propanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate?
The IUPAC name of methyl 2-[3-(4-tert-butylphenyl)propanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate (CID 135814860) is methyl 2-[3-(4-tert-butylphenyl)propanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[3-(4-tert-butylphenyl)propanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[3-(4-tert-butylphenyl)propanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)[nH]c(COC(=O)CCc3ccc(C(C)(C)C)cc3)nc2c1.
What is the InChIKey of methyl 2-[3-(4-tert-butylphenyl)propanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate?
The InChIKey is MKEWWIFUXHPZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-24(2,3)17-9-5-15(6-10-17)7-12-21(27)31-14-20-25-19-13-16(23(29)30-4)8-11-18(19)22(28)26-20/h5-6,8-11,13H,7,12,14H2,1-4H3,(H,25,26,28).
What are the key properties of methyl 2-[3-(4-tert-butylphenyl)propanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate?
methyl 2-[3-(4-tert-butylphenyl)propanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate has a molecular weight of 422.48 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-tert-butylphenyl)propanoyloxymethyl]-4-oxo-3H-quinazoline-7-carboxylate is sourced from PubChem (CID 135814860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).