2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-8-methyl-3H-quinazolin-4-one

C22H19ClN2O3 — CID 135725686

IUPAC2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-8-methyl-3H-quinazolin-4-one
SMILESC#CCOc1ccc(/C=C(\Cl)c2nc3c(C)cccc3c(=O)[nH]2)cc1OCC
InChIInChI=1S/C22H19ClN2O3/c1-4-11-28-18-10-9-15(13-19(18)27-5-2)12-17(23)21-24-20-14(3)7-6-8-16(20)22(26)25-21/h1,6-10,12-13H,5,11H2,2-3H3,(H,24,25,26)/b17-12-
InChIKeyNWAHZPRENNNJIV-ATVHPVEESA-N
MW394.86 g/mol
LogP4.38
Rot. Bonds6

About 2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-8-methyl-3H-quinazolin-4-one

2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-8-methyl-3H-quinazolin-4-one (PubChem CID 135725686) has the molecular formula C22H19ClN2O3 and a molecular weight of 394.86 g/mol. Its IUPAC name is 2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-8-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-8-methyl-3H-quinazolin-4-one
PubChem CID135725686
Molecular FormulaC22H19ClN2O3
Molecular Weight394.86 g/mol
Exact Mass394.11
IUPAC Name2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-8-methyl-3H-quinazolin-4-one
SMILESC#CCOc1ccc(/C=C(\Cl)c2nc3c(C)cccc3c(=O)[nH]2)cc1OCC
InChIInChI=1S/C22H19ClN2O3/c1-4-11-28-18-10-9-15(13-19(18)27-5-2)12-17(23)21-24-20-14(3)7-6-8-16(20)22(26)25-21/h1,6-10,12-13H,5,11H2,2-3H3,(H,24,25,26)/b17-12-
InChIKeyNWAHZPRENNNJIV-ATVHPVEESA-N
XLogP4.38
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-8-methyl-3H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(Z)-1-chloro-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-8-methyl-3H-quinazolin-4-one
CID 135725671
2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135854665
2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135789391
7-chloro-2-[(Z)-1-chloro-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135809699
7-chloro-2-[(Z)-1-chloro-2-(3-ethoxy-4-propoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135809712
2-[(Z)-1-chloro-2-(3-chloro-5-ethoxy-4-hydroxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135612820
methyl 2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135789402
2-[(Z)-1-chloro-2-(3-methylthiophen-2-yl)ethenyl]-8-methyl-3H-quinazolin-4-one
CID 135783127
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 136822089
2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole
CID 9446966
methyl 2-[(Z)-1-chloro-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 136877425
2-[(Z)-1-chloro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135991458

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-8-methyl-3H-quinazolin-4-one?
The IUPAC name of 2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-8-methyl-3H-quinazolin-4-one (CID 135725686) is 2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-8-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-8-methyl-3H-quinazolin-4-one?
The canonical SMILES for 2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-8-methyl-3H-quinazolin-4-one is C#CCOc1ccc(/C=C(\Cl)c2nc3c(C)cccc3c(=O)[nH]2)cc1OCC.
What is the InChIKey of 2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-8-methyl-3H-quinazolin-4-one?
The InChIKey is NWAHZPRENNNJIV-ATVHPVEESA-N. The full InChI is InChI=1S/C22H19ClN2O3/c1-4-11-28-18-10-9-15(13-19(18)27-5-2)12-17(23)21-24-20-14(3)7-6-8-16(20)22(26)25-21/h1,6-10,12-13H,5,11H2,2-3H3,(H,24,25,26)/b17-12-.
What are the key properties of 2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-8-methyl-3H-quinazolin-4-one?
2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-8-methyl-3H-quinazolin-4-one has a molecular weight of 394.86 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-8-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 135725686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).