2-[(Z)-1-chloro-2-(3,4,5-trimethoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one

C21H21ClN2O6 — CID 135854648

IUPAC2-[(Z)-1-chloro-2-(3,4,5-trimethoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(/C(Cl)=C/c3cc(OC)c(OC)c(OC)c3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C21H21ClN2O6/c1-26-15-9-12-14(10-16(15)27-2)23-20(24-21(12)25)13(22)6-11-7-17(28-3)19(30-5)18(8-11)29-4/h6-10H,1-5H3,(H,23,24,25)/b13-6-
InChIKeyAEVOKZWOWVTOBP-MLPAPPSSSA-N
MW432.86 g/mol
LogP3.70
Rot. Bonds7

About 2-[(Z)-1-chloro-2-(3,4,5-trimethoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one

2-[(Z)-1-chloro-2-(3,4,5-trimethoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one (PubChem CID 135854648) has the molecular formula C21H21ClN2O6 and a molecular weight of 432.86 g/mol. Its IUPAC name is 2-[(Z)-1-chloro-2-(3,4,5-trimethoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(Z)-1-chloro-2-(3,4,5-trimethoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
PubChem CID135854648
Molecular FormulaC21H21ClN2O6
Molecular Weight432.86 g/mol
Exact Mass432.11
IUPAC Name2-[(Z)-1-chloro-2-(3,4,5-trimethoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(/C(Cl)=C/c3cc(OC)c(OC)c(OC)c3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C21H21ClN2O6/c1-26-15-9-12-14(10-16(15)27-2)23-20(24-21(12)25)13(22)6-11-7-17(28-3)19(30-5)18(8-11)29-4/h6-10H,1-5H3,(H,23,24,25)/b13-6-
InChIKeyAEVOKZWOWVTOBP-MLPAPPSSSA-N
XLogP3.70
TPSA91.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.86
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(Z)-1-chloro-2-(3,4,5-trimethoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135549186
2-[(Z)-1-chloro-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135789389
2-[(Z)-1-chloro-2-(4-hydroxy-3-methoxy-5-nitrophenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135991472
2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135789391
6-chloro-2-[(Z)-1-chloro-2-(3-chloro-4,5-dimethoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135811958
4-[(Z)-2-chloro-2-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)ethenyl]-N-methylbenzamide
CID 137306501
2-[(Z)-1-chloro-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135971000
6-chloro-2-[(Z)-1-chloro-2-(3,4-dimethoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135811879
2-[(Z)-1-chloro-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135991458
2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135854665
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-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135811921

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-chloro-2-(3,4,5-trimethoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The IUPAC name of 2-[(Z)-1-chloro-2-(3,4,5-trimethoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one (CID 135854648) is 2-[(Z)-1-chloro-2-(3,4,5-trimethoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(Z)-1-chloro-2-(3,4,5-trimethoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The canonical SMILES for 2-[(Z)-1-chloro-2-(3,4,5-trimethoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one is COc1cc2nc(/C(Cl)=C/c3cc(OC)c(OC)c(OC)c3)[nH]c(=O)c2cc1OC.
What is the InChIKey of 2-[(Z)-1-chloro-2-(3,4,5-trimethoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The InChIKey is AEVOKZWOWVTOBP-MLPAPPSSSA-N. The full InChI is InChI=1S/C21H21ClN2O6/c1-26-15-9-12-14(10-16(15)27-2)23-20(24-21(12)25)13(22)6-11-7-17(28-3)19(30-5)18(8-11)29-4/h6-10H,1-5H3,(H,23,24,25)/b13-6-.
What are the key properties of 2-[(Z)-1-chloro-2-(3,4,5-trimethoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one?
2-[(Z)-1-chloro-2-(3,4,5-trimethoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one has a molecular weight of 432.86 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-chloro-2-(3,4,5-trimethoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 135854648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).