oxalic acid;3-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]quinazolin-4-one

C27H26N2O6 — CID 2924209

IUPACoxalic acid;3-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]quinazolin-4-one
SMILESCC(C)(c1ccccc1)c1ccc(OCCn2cnc3ccccc3c2=O)cc1.O=C(O)C(=O)O
InChIInChI=1S/C25H24N2O2.C2H2O4/c1-25(2,19-8-4-3-5-9-19)20-12-14-21(15-13-20)29-17-16-27-18-26-23-11-7-6-10-22(23)24(27)28;3-1(4)2(5)6/h3-15,18H,16-17H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyYYYDKSZISGDHJO-UHFFFAOYSA-N
MW474.51 g/mol
LogP3.96
Rot. Bonds6

About oxalic acid;3-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]quinazolin-4-one

oxalic acid;3-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]quinazolin-4-one (PubChem CID 2924209) has the molecular formula C27H26N2O6 and a molecular weight of 474.51 g/mol. Its IUPAC name is oxalic acid;3-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]quinazolin-4-one.

Molecular Properties

Compound Nameoxalic acid;3-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]quinazolin-4-one
PubChem CID2924209
Molecular FormulaC27H26N2O6
Molecular Weight474.51 g/mol
Exact Mass474.18
IUPAC Nameoxalic acid;3-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]quinazolin-4-one
SMILESCC(C)(c1ccccc1)c1ccc(OCCn2cnc3ccccc3c2=O)cc1.O=C(O)C(=O)O
InChIInChI=1S/C25H24N2O2.C2H2O4/c1-25(2,19-8-4-3-5-9-19)20-12-14-21(15-13-20)29-17-16-27-18-26-23-11-7-6-10-22(23)24(27)28;3-1(4)2(5)6/h3-15,18H,16-17H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyYYYDKSZISGDHJO-UHFFFAOYSA-N
XLogP3.96
TPSA118.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[2-(4-oxoquinazolin-3-yl)ethoxy]ethoxy]benzoate
CID 2216531
3-[2-(2-hydroxyethoxy)ethyl]quinazolin-4-one
CID 39805269
2-(4-oxoquinazolin-3-yl)ethyl 4-methylpentanoate
CID 30338221
3-(2,2-dihydroxypropyl)quinazolin-4-one
CID 142014716
(4-phenylmethoxyphenyl) 3-(4-oxoquinazolin-3-yl)propanoate
CID 16573162
3-propylquinazolin-4-one
CID 529124
3-[(4-propoxyphenyl)methyl]quinazolin-4-one
CID 75386785
2-(4-oxoquinazolin-3-yl)ethyl 2-fluorobenzoate
CID 30337827
3-[2-(2,6-dibromo-4-methylphenoxy)ethyl]quinazolin-4-one
CID 16614122
N-(4-tert-butylphenyl)-4-(4-oxoquinazolin-3-yl)butanamide
CID 34756761
2-amino-5-[[4-[2-(4-oxoquinazolin-3-yl)ethoxy]phenyl]methyl]-1,3-thiazol-4-one
CID 21049650
3-[2-(2,4-dimethylphenoxy)ethyl]quinazolin-4-one
CID 973535

Frequently Asked Questions

What is the IUPAC name of oxalic acid;3-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]quinazolin-4-one?
The IUPAC name of oxalic acid;3-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]quinazolin-4-one (CID 2924209) is oxalic acid;3-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]quinazolin-4-one.
What is the SMILES notation for oxalic acid;3-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]quinazolin-4-one?
The canonical SMILES for oxalic acid;3-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]quinazolin-4-one is CC(C)(c1ccccc1)c1ccc(OCCn2cnc3ccccc3c2=O)cc1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;3-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]quinazolin-4-one?
The InChIKey is YYYDKSZISGDHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2.C2H2O4/c1-25(2,19-8-4-3-5-9-19)20-12-14-21(15-13-20)29-17-16-27-18-26-23-11-7-6-10-22(23)24(27)28;3-1(4)2(5)6/h3-15,18H,16-17H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;3-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]quinazolin-4-one?
oxalic acid;3-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]quinazolin-4-one has a molecular weight of 474.51 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;3-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]quinazolin-4-one is sourced from PubChem (CID 2924209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).