methyl (Z)-3-hydroxy-2-(2-phenylquinazolin-4-yl)but-2-enoate

C19H16N2O3 — CID 135818399

IUPACmethyl (Z)-3-hydroxy-2-(2-phenylquinazolin-4-yl)but-2-enoate
SMILESCOC(=O)/C(=C(/C)O)c1nc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C19H16N2O3/c1-12(22)16(19(23)24-2)17-14-10-6-7-11-15(14)20-18(21-17)13-8-4-3-5-9-13/h3-11,22H,1-2H3/b16-12-
InChIKeyMPWPLJRIGZMRLR-VBKFSLOCSA-N
MW320.35 g/mol
LogP3.76
Rot. Bonds3

About methyl (Z)-3-hydroxy-2-(2-phenylquinazolin-4-yl)but-2-enoate

methyl (Z)-3-hydroxy-2-(2-phenylquinazolin-4-yl)but-2-enoate (PubChem CID 135818399) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is methyl (Z)-3-hydroxy-2-(2-phenylquinazolin-4-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-hydroxy-2-(2-phenylquinazolin-4-yl)but-2-enoate
PubChem CID135818399
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Namemethyl (Z)-3-hydroxy-2-(2-phenylquinazolin-4-yl)but-2-enoate
SMILESCOC(=O)/C(=C(/C)O)c1nc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C19H16N2O3/c1-12(22)16(19(23)24-2)17-14-10-6-7-11-15(14)20-18(21-17)13-8-4-3-5-9-13/h3-11,22H,1-2H3/b16-12-
InChIKeyMPWPLJRIGZMRLR-VBKFSLOCSA-N
XLogP3.76
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.76
H-Bond Donors ≤ 51
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

5-methoxy-2,6-diphenylpyrimidine-4-carboxylic acid
CID 135012181
dimethyl (E)-2-benzamido-3-(3-phenylquinoxalin-2-yl)but-2-enedioate
CID 13010244
methyl 4-[(2-phenylquinazolin-4-yl)amino]benzoate
CID 1183964
N-[4-(4-phenylquinazolin-2-yl)phenyl]acetamide
CID 4523406
azepan-1-yl-(2-phenylquinazolin-4-yl)methanone
CID 13336375
1-(5-fluoro-2,6-diphenylpyrimidin-4-yl)ethanone
CID 138970267
2-(3-ethylphenyl)quinazoline-4-carboxylic acid
CID 159702981
methyl acridine-9-carboxylate
CID 21211
2-[(2-phenylquinazolin-4-yl)amino]acetate
CID 4053821
methyl 4-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzoate
CID 1187533
ethyl 2-(2-phenylquinazolin-4-yl)oxyacetate
CID 741296
N'-acridin-9-yl-3,4,5-trimethoxybenzohydrazide
CID 3138565

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-hydroxy-2-(2-phenylquinazolin-4-yl)but-2-enoate?
The IUPAC name of methyl (Z)-3-hydroxy-2-(2-phenylquinazolin-4-yl)but-2-enoate (CID 135818399) is methyl (Z)-3-hydroxy-2-(2-phenylquinazolin-4-yl)but-2-enoate.
What is the SMILES notation for methyl (Z)-3-hydroxy-2-(2-phenylquinazolin-4-yl)but-2-enoate?
The canonical SMILES for methyl (Z)-3-hydroxy-2-(2-phenylquinazolin-4-yl)but-2-enoate is COC(=O)/C(=C(/C)O)c1nc(-c2ccccc2)nc2ccccc12.
What is the InChIKey of methyl (Z)-3-hydroxy-2-(2-phenylquinazolin-4-yl)but-2-enoate?
The InChIKey is MPWPLJRIGZMRLR-VBKFSLOCSA-N. The full InChI is InChI=1S/C19H16N2O3/c1-12(22)16(19(23)24-2)17-14-10-6-7-11-15(14)20-18(21-17)13-8-4-3-5-9-13/h3-11,22H,1-2H3/b16-12-.
What are the key properties of methyl (Z)-3-hydroxy-2-(2-phenylquinazolin-4-yl)but-2-enoate?
methyl (Z)-3-hydroxy-2-(2-phenylquinazolin-4-yl)but-2-enoate has a molecular weight of 320.35 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-hydroxy-2-(2-phenylquinazolin-4-yl)but-2-enoate is sourced from PubChem (CID 135818399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).