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

C23H21ClN2O5 — CID 135854665

IUPAC2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESC#CCOc1ccc(/C=C(\Cl)c2nc3cc(OC)c(OC)cc3c(=O)[nH]2)cc1OCC
InChIInChI=1S/C23H21ClN2O5/c1-5-9-31-18-8-7-14(11-21(18)30-6-2)10-16(24)22-25-17-13-20(29-4)19(28-3)12-15(17)23(27)26-22/h1,7-8,10-13H,6,9H2,2-4H3,(H,25,26,27)/b16-10-
InChIKeyXDOIOCXNJKOZTI-YBEGLDIGSA-N
MW440.88 g/mol
LogP4.09
Rot. Bonds8

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

2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one (PubChem CID 135854665) has the molecular formula C23H21ClN2O5 and a molecular weight of 440.88 g/mol. Its IUPAC name is 2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
PubChem CID135854665
Molecular FormulaC23H21ClN2O5
Molecular Weight440.88 g/mol
Exact Mass440.11
IUPAC Name2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESC#CCOc1ccc(/C=C(\Cl)c2nc3cc(OC)c(OC)cc3c(=O)[nH]2)cc1OCC
InChIInChI=1S/C23H21ClN2O5/c1-5-9-31-18-8-7-14(11-21(18)30-6-2)10-16(24)22-25-17-13-20(29-4)19(28-3)12-15(17)23(27)26-22/h1,7-8,10-13H,6,9H2,2-4H3,(H,25,26,27)/b16-10-
InChIKeyXDOIOCXNJKOZTI-YBEGLDIGSA-N
XLogP4.09
TPSA82.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.88
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]-6,7-dimethoxy-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135789391
2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-8-methyl-3H-quinazolin-4-one
CID 135725686
7-chloro-2-[(Z)-1-chloro-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135809699
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-hydroxy-4-methoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135789389
methyl 2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135789402
7-chloro-2-[(Z)-1-chloro-2-(3-ethoxy-4-propoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135809712
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
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-(3,4-dimethoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135811879
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-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The IUPAC name of 2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one (CID 135854665) is 2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The canonical SMILES for 2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one is C#CCOc1ccc(/C=C(\Cl)c2nc3cc(OC)c(OC)cc3c(=O)[nH]2)cc1OCC.
What is the InChIKey of 2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The InChIKey is XDOIOCXNJKOZTI-YBEGLDIGSA-N. The full InChI is InChI=1S/C23H21ClN2O5/c1-5-9-31-18-8-7-14(11-21(18)30-6-2)10-16(24)22-25-17-13-20(29-4)19(28-3)12-15(17)23(27)26-22/h1,7-8,10-13H,6,9H2,2-4H3,(H,25,26,27)/b16-10-.
What are the key properties of 2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one?
2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one has a molecular weight of 440.88 g/mol, XLogP of 4.09, 8 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-prop-2-ynoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 135854665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).