[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate

C20H15Cl2N3O4 — CID 18225512

IUPAC[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
SMILESNC(=O)Cn1c(COC(=O)/C=C/c2ccc(Cl)c(Cl)c2)nc2ccccc2c1=O
InChIInChI=1S/C20H15Cl2N3O4/c21-14-7-5-12(9-15(14)22)6-8-19(27)29-11-18-24-16-4-2-1-3-13(16)20(28)25(18)10-17(23)26/h1-9H,10-11H2,(H2,23,26)/b8-6+
InChIKeyFVQGDCRTWBMXHI-SOFGYWHQSA-N
MW432.26 g/mol
LogP2.95
Rot. Bonds6

About [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate

[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate (PubChem CID 18225512) has the molecular formula C20H15Cl2N3O4 and a molecular weight of 432.26 g/mol. Its IUPAC name is [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
PubChem CID18225512
Molecular FormulaC20H15Cl2N3O4
Molecular Weight432.26 g/mol
Exact Mass431.04
IUPAC Name[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
SMILESNC(=O)Cn1c(COC(=O)/C=C/c2ccc(Cl)c(Cl)c2)nc2ccccc2c1=O
InChIInChI=1S/C20H15Cl2N3O4/c21-14-7-5-12(9-15(14)22)6-8-19(27)29-11-18-24-16-4-2-1-3-13(16)20(28)25(18)10-17(23)26/h1-9H,10-11H2,(H2,23,26)/b8-6+
InChIKeyFVQGDCRTWBMXHI-SOFGYWHQSA-N
XLogP2.95
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.26
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 16569411
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663857
phenacyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 2528340
2-[2-(azocan-1-ylmethyl)-4-oxoquinazolin-3-yl]acetamide
CID 8679806
2-(2-methyl-4-oxoquinazolin-3-yl)ethyl 3-phenylprop-2-enoate
CID 71964243
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 24526575
[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[(5-chlorothiophen-2-yl)methyl]-methylazanium
CID 8787126
2-[4-oxo-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-3-yl]acetamide
CID 8595292
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 9476796
[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 16572312
propyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 19177097
(3,4,5-trimethoxyphenyl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 9095561

Frequently Asked Questions

What is the IUPAC name of [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate (CID 18225512) is [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate is NC(=O)Cn1c(COC(=O)/C=C/c2ccc(Cl)c(Cl)c2)nc2ccccc2c1=O.
What is the InChIKey of [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The InChIKey is FVQGDCRTWBMXHI-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H15Cl2N3O4/c21-14-7-5-12(9-15(14)22)6-8-19(27)29-11-18-24-16-4-2-1-3-13(16)20(28)25(18)10-17(23)26/h1-9H,10-11H2,(H2,23,26)/b8-6+.
What are the key properties of [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate has a molecular weight of 432.26 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 18225512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).