methyl (Z)-2-(4,4-diphenyl-1H-quinazolin-2-yl)-3-hydroxybut-2-enoate

C25H22N2O3 — CID 135750229

IUPACmethyl (Z)-2-(4,4-diphenyl-1H-quinazolin-2-yl)-3-hydroxybut-2-enoate
SMILESCOC(=O)/C(C1=NC(c2ccccc2)(c2ccccc2)c2ccccc2N1)=C(/C)O
InChIInChI=1S/C25H22N2O3/c1-17(28)22(24(29)30-2)23-26-21-16-10-9-15-20(21)25(27-23,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-16,28H,1-2H3,(H,26,27)/b22-17-
InChIKeyWQZGDYVHDAZLPA-XLNRJJMWSA-N
MW398.46 g/mol
LogP4.81
Rot. Bonds4

About methyl (Z)-2-(4,4-diphenyl-1H-quinazolin-2-yl)-3-hydroxybut-2-enoate

methyl (Z)-2-(4,4-diphenyl-1H-quinazolin-2-yl)-3-hydroxybut-2-enoate (PubChem CID 135750229) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is methyl (Z)-2-(4,4-diphenyl-1H-quinazolin-2-yl)-3-hydroxybut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(4,4-diphenyl-1H-quinazolin-2-yl)-3-hydroxybut-2-enoate
PubChem CID135750229
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Namemethyl (Z)-2-(4,4-diphenyl-1H-quinazolin-2-yl)-3-hydroxybut-2-enoate
SMILESCOC(=O)/C(C1=NC(c2ccccc2)(c2ccccc2)c2ccccc2N1)=C(/C)O
InChIInChI=1S/C25H22N2O3/c1-17(28)22(24(29)30-2)23-26-21-16-10-9-15-20(21)25(27-23,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-16,28H,1-2H3,(H,26,27)/b22-17-
InChIKeyWQZGDYVHDAZLPA-XLNRJJMWSA-N
XLogP4.81
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4,4-diphenyl-1H-quinazolin-2-yl)-3-hydroxyoct-2-enoate
CID 135929965
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1-(9-methyl-10H-acridin-9-yl)ethanone
CID 162143762
(2-oxo-3-phenyl-1H-indol-3-yl) acetate
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methyl 3-methyl-2-oxo-1H-indole-3-carboxylate
CID 19848647
methyl (E)-3-methyl-2,5-diphenylpent-2-enoate
CID 135070973
3,3-dimethoxy-1H-indol-2-one;ethane
CID 54484011
methyl 4,4-diphenylspiro[1,2-dihydroquinoline-3,1'-cyclopropane]-2-carboxylate
CID 132594646
methyl (Z)-3-hydroxy-2-(2-phenylquinazolin-4-yl)but-2-enoate
CID 135818399
benzene;ethane;methyl acetate;phenol
CID 162170522
methyl (E)-3-hydroxy-2-[[2-[[(E)-3-hydroxy-2-methoxycarbonylbut-2-enylidene]amino]phenyl]iminomethyl]but-2-enoate
CID 177470894

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(4,4-diphenyl-1H-quinazolin-2-yl)-3-hydroxybut-2-enoate?
The IUPAC name of methyl (Z)-2-(4,4-diphenyl-1H-quinazolin-2-yl)-3-hydroxybut-2-enoate (CID 135750229) is methyl (Z)-2-(4,4-diphenyl-1H-quinazolin-2-yl)-3-hydroxybut-2-enoate.
What is the SMILES notation for methyl (Z)-2-(4,4-diphenyl-1H-quinazolin-2-yl)-3-hydroxybut-2-enoate?
The canonical SMILES for methyl (Z)-2-(4,4-diphenyl-1H-quinazolin-2-yl)-3-hydroxybut-2-enoate is COC(=O)/C(C1=NC(c2ccccc2)(c2ccccc2)c2ccccc2N1)=C(/C)O.
What is the InChIKey of methyl (Z)-2-(4,4-diphenyl-1H-quinazolin-2-yl)-3-hydroxybut-2-enoate?
The InChIKey is WQZGDYVHDAZLPA-XLNRJJMWSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-17(28)22(24(29)30-2)23-26-21-16-10-9-15-20(21)25(27-23,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-16,28H,1-2H3,(H,26,27)/b22-17-.
What are the key properties of methyl (Z)-2-(4,4-diphenyl-1H-quinazolin-2-yl)-3-hydroxybut-2-enoate?
methyl (Z)-2-(4,4-diphenyl-1H-quinazolin-2-yl)-3-hydroxybut-2-enoate has a molecular weight of 398.46 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(4,4-diphenyl-1H-quinazolin-2-yl)-3-hydroxybut-2-enoate is sourced from PubChem (CID 135750229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).