6-chloro-2-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3H-quinazolin-4-one

C20H16Cl2N2O3 — CID 135811921

IUPAC6-chloro-2-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3H-quinazolin-4-one
SMILESC=CCOc1ccc(/C=C(\Cl)c2nc3ccc(Cl)cc3c(=O)[nH]2)cc1OC
InChIInChI=1S/C20H16Cl2N2O3/c1-3-8-27-17-7-4-12(10-18(17)26-2)9-15(22)19-23-16-6-5-13(21)11-14(16)20(25)24-19/h3-7,9-11H,1,8H2,2H3,(H,23,24,25)/b15-9-
InChIKeyBADCBLGAUUVAPO-DHDCSXOGSA-N
MW403.27 g/mol
LogP4.89
Rot. Bonds6

About 6-chloro-2-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3H-quinazolin-4-one

6-chloro-2-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3H-quinazolin-4-one (PubChem CID 135811921) has the molecular formula C20H16Cl2N2O3 and a molecular weight of 403.27 g/mol. Its IUPAC name is 6-chloro-2-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-2-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3H-quinazolin-4-one
PubChem CID135811921
Molecular FormulaC20H16Cl2N2O3
Molecular Weight403.27 g/mol
Exact Mass402.05
IUPAC Name6-chloro-2-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3H-quinazolin-4-one
SMILESC=CCOc1ccc(/C=C(\Cl)c2nc3ccc(Cl)cc3c(=O)[nH]2)cc1OC
InChIInChI=1S/C20H16Cl2N2O3/c1-3-8-27-17-7-4-12(10-18(17)26-2)9-15(22)19-23-16-6-5-13(21)11-14(16)20(25)24-19/h3-7,9-11H,1,8H2,2H3,(H,23,24,25)/b15-9-
InChIKeyBADCBLGAUUVAPO-DHDCSXOGSA-N
XLogP4.89
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.27
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-2-[(Z)-1-chloro-2-(3,4-dimethoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135811879
7-chloro-2-[(Z)-1-chloro-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135809699
6-chloro-2-[(Z)-1-chloro-2-(3-chloro-4,5-dimethoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135811958
(E)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 135782646
2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135789391
2-[(Z)-1-chloro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135991458
methyl 4-[(Z)-2-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]benzoate
CID 135811902
7-chloro-2-[(Z)-1-chloro-2-(3-ethoxy-4-propoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135809712
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-phenylethenyl]-3H-quinazolin-4-one
CID 135817921
2-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3,1-benzoxazin-4-one
CID 9035122
2-[4-[(E)-2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(2-chlorophenyl)acetamide
CID 137269267

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3H-quinazolin-4-one?
The IUPAC name of 6-chloro-2-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3H-quinazolin-4-one (CID 135811921) is 6-chloro-2-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 6-chloro-2-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3H-quinazolin-4-one?
The canonical SMILES for 6-chloro-2-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3H-quinazolin-4-one is C=CCOc1ccc(/C=C(\Cl)c2nc3ccc(Cl)cc3c(=O)[nH]2)cc1OC.
What is the InChIKey of 6-chloro-2-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3H-quinazolin-4-one?
The InChIKey is BADCBLGAUUVAPO-DHDCSXOGSA-N. The full InChI is InChI=1S/C20H16Cl2N2O3/c1-3-8-27-17-7-4-12(10-18(17)26-2)9-15(22)19-23-16-6-5-13(21)11-14(16)20(25)24-19/h3-7,9-11H,1,8H2,2H3,(H,23,24,25)/b15-9-.
What are the key properties of 6-chloro-2-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3H-quinazolin-4-one?
6-chloro-2-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3H-quinazolin-4-one has a molecular weight of 403.27 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135811921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).