2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one

C21H21ClN2O5 — CID 135789391

IUPAC2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCCOc1cc(/C=C(\Cl)c2nc3cc(OC)c(OC)cc3c(=O)[nH]2)ccc1OC
InChIInChI=1S/C21H21ClN2O5/c1-5-29-19-9-12(6-7-16(19)26-2)8-14(22)20-23-15-11-18(28-4)17(27-3)10-13(15)21(25)24-20/h6-11H,5H2,1-4H3,(H,23,24,25)/b14-8-
InChIKeyLFTSGFQVYXYXDD-ZSOIEALJSA-N
MW416.86 g/mol
LogP4.08
Rot. Bonds7

About 2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one

2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one (PubChem CID 135789391) has the molecular formula C21H21ClN2O5 and a molecular weight of 416.86 g/mol. Its IUPAC name is 2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
PubChem CID135789391
Molecular FormulaC21H21ClN2O5
Molecular Weight416.86 g/mol
Exact Mass416.11
IUPAC Name2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCCOc1cc(/C=C(\Cl)c2nc3cc(OC)c(OC)cc3c(=O)[nH]2)ccc1OC
InChIInChI=1S/C21H21ClN2O5/c1-5-29-19-9-12(6-7-16(19)26-2)8-14(22)20-23-15-11-18(28-4)17(27-3)10-13(15)21(25)24-20/h6-11H,5H2,1-4H3,(H,23,24,25)/b14-8-
InChIKeyLFTSGFQVYXYXDD-ZSOIEALJSA-N
XLogP4.08
TPSA82.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one with MolForge

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Related Compounds

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-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135991458
7-chloro-2-[(Z)-1-chloro-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135809699
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-hydroxy-4-methoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135789389
6-chloro-2-[(Z)-1-chloro-2-(3,4-dimethoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135811879
2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135549186
2-[(Z)-1-chloro-2-(3,4,5-trimethoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135854648
7-chloro-2-[(Z)-1-chloro-2-(3-ethoxy-4-propoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135809712
2-[(Z)-1-chloro-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-8-methyl-3H-quinazolin-4-one
CID 135725671
6-chloro-2-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135811921
methyl 2-[(Z)-1-chloro-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 136877425

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The IUPAC name of 2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one (CID 135789391) is 2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The canonical SMILES for 2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one is CCOc1cc(/C=C(\Cl)c2nc3cc(OC)c(OC)cc3c(=O)[nH]2)ccc1OC.
What is the InChIKey of 2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The InChIKey is LFTSGFQVYXYXDD-ZSOIEALJSA-N. The full InChI is InChI=1S/C21H21ClN2O5/c1-5-29-19-9-12(6-7-16(19)26-2)8-14(22)20-23-15-11-18(28-4)17(27-3)10-13(15)21(25)24-20/h6-11H,5H2,1-4H3,(H,23,24,25)/b14-8-.
What are the key properties of 2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one?
2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one has a molecular weight of 416.86 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 135789391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).