(E)-4-[[(2R)-2-(4-hydroxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]amino]-4-oxobut-2-enoate

C18H14N3O5- — CID 2040602

IUPAC(E)-4-[[(2R)-2-(4-hydroxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]amino]-4-oxobut-2-enoate
SMILESO=C([O-])/C=C/C(=O)NN1C(=O)c2ccccc2N[C@H]1c1ccc(O)cc1
InChIInChI=1S/C18H15N3O5/c22-12-7-5-11(6-8-12)17-19-14-4-2-1-3-13(14)18(26)21(17)20-15(23)9-10-16(24)25/h1-10,17,19,22H,(H,20,23)(H,24,25)/p-1/b10-9+/t17-/m1/s1
InChIKeyRVVSNJGDKLICKB-OAGJVSPASA-M
MW352.33 g/mol
LogP0.30
Rot. Bonds4

About (E)-4-[[(2R)-2-(4-hydroxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]amino]-4-oxobut-2-enoate

(E)-4-[[(2R)-2-(4-hydroxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]amino]-4-oxobut-2-enoate (PubChem CID 2040602) has the molecular formula C18H14N3O5- and a molecular weight of 352.33 g/mol. Its IUPAC name is (E)-4-[[(2R)-2-(4-hydroxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Name(E)-4-[[(2R)-2-(4-hydroxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]amino]-4-oxobut-2-enoate
PubChem CID2040602
Molecular FormulaC18H14N3O5-
Molecular Weight352.33 g/mol
Exact Mass352.09
IUPAC Name(E)-4-[[(2R)-2-(4-hydroxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]amino]-4-oxobut-2-enoate
SMILESO=C([O-])/C=C/C(=O)NN1C(=O)c2ccccc2N[C@H]1c1ccc(O)cc1
InChIInChI=1S/C18H15N3O5/c22-12-7-5-11(6-8-12)17-19-14-4-2-1-3-13(14)18(26)21(17)20-15(23)9-10-16(24)25/h1-10,17,19,22H,(H,20,23)(H,24,25)/p-1/b10-9+/t17-/m1/s1
InChIKeyRVVSNJGDKLICKB-OAGJVSPASA-M
XLogP0.30
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[[(2R)-2-(4-hydroxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]amino]-4-oxobut-2-enoate with MolForge

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Related Compounds

N-[2-(4-hydroxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-2-phenoxyacetamide
CID 18887339
N-(4-oxo-2-phenyl-1,2-dihydroquinazolin-3-yl)-2-phenoxyacetamide
CID 18886893
N-[6-chloro-2-(4-hydroxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-2-phenylacetamide
CID 18887081
(2S)-2-(4-hydroxyphenyl)-3-[(Z)-(4-hydroxyphenyl)methylideneamino]-1,2-dihydroquinazolin-4-one
CID 136765479
(2S)-2-(4-hydroxyphenyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]-1,2-dihydroquinazolin-4-one
CID 135572008
2-(4-methylphenoxy)-N-[2-(4-methylphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]acetamide
CID 18886992
4-[(2S)-4-oxo-3-phenyl-1,2-dihydroquinazolin-2-yl]benzoate
CID 9006940
N-[2-[4-(dimethylamino)phenyl]-4-oxo-1,2-dihydroquinazolin-3-yl]-3-phenylpropanamide
CID 18887543
N-[6-chloro-2-(4-hydroxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-2-phenoxyacetamide
CID 18887039
N-[2-[4-(dimethylamino)phenyl]-4-oxo-1,2-dihydroquinazolin-3-yl]-2-phenoxyacetamide
CID 18887544
4-[(2R)-3-benzyl-4-oxo-1,2-dihydroquinazolin-2-yl]benzoate
CID 9006782
N-[2-(3,4-dimethoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-2-phenylacetamide
CID 18887257

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(2R)-2-(4-hydroxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]amino]-4-oxobut-2-enoate?
The IUPAC name of (E)-4-[[(2R)-2-(4-hydroxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]amino]-4-oxobut-2-enoate (CID 2040602) is (E)-4-[[(2R)-2-(4-hydroxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]amino]-4-oxobut-2-enoate.
What is the SMILES notation for (E)-4-[[(2R)-2-(4-hydroxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]amino]-4-oxobut-2-enoate?
The canonical SMILES for (E)-4-[[(2R)-2-(4-hydroxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]amino]-4-oxobut-2-enoate is O=C([O-])/C=C/C(=O)NN1C(=O)c2ccccc2N[C@H]1c1ccc(O)cc1.
What is the InChIKey of (E)-4-[[(2R)-2-(4-hydroxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]amino]-4-oxobut-2-enoate?
The InChIKey is RVVSNJGDKLICKB-OAGJVSPASA-M. The full InChI is InChI=1S/C18H15N3O5/c22-12-7-5-11(6-8-12)17-19-14-4-2-1-3-13(14)18(26)21(17)20-15(23)9-10-16(24)25/h1-10,17,19,22H,(H,20,23)(H,24,25)/p-1/b10-9+/t17-/m1/s1.
What are the key properties of (E)-4-[[(2R)-2-(4-hydroxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]amino]-4-oxobut-2-enoate?
(E)-4-[[(2R)-2-(4-hydroxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]amino]-4-oxobut-2-enoate has a molecular weight of 352.33 g/mol, XLogP of 0.30, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(2R)-2-(4-hydroxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 2040602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).