methyl 2-[(Z)-1-chloro-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate

C20H17ClN2O5 — CID 136877425

IUPACmethyl 2-[(Z)-1-chloro-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCCOc1cc(/C=C(\Cl)c2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)ccc1O
InChIInChI=1S/C20H17ClN2O5/c1-3-28-17-9-11(4-7-16(17)24)8-14(21)18-22-15-10-12(20(26)27-2)5-6-13(15)19(25)23-18/h4-10,24H,3H2,1-2H3,(H,22,23,25)/b14-8-
InChIKeyAGTZKVPSXLXDEA-ZSOIEALJSA-N
MW400.82 g/mol
LogP3.55
Rot. Bonds5

About methyl 2-[(Z)-1-chloro-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate

methyl 2-[(Z)-1-chloro-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate (PubChem CID 136877425) has the molecular formula C20H17ClN2O5 and a molecular weight of 400.82 g/mol. Its IUPAC name is methyl 2-[(Z)-1-chloro-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(Z)-1-chloro-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
PubChem CID136877425
Molecular FormulaC20H17ClN2O5
Molecular Weight400.82 g/mol
Exact Mass400.08
IUPAC Namemethyl 2-[(Z)-1-chloro-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCCOc1cc(/C=C(\Cl)c2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)ccc1O
InChIInChI=1S/C20H17ClN2O5/c1-3-28-17-9-11(4-7-16(17)24)8-14(21)18-22-15-10-12(20(26)27-2)5-6-13(15)19(25)23-18/h4-10,24H,3H2,1-2H3,(H,22,23,25)/b14-8-
InChIKeyAGTZKVPSXLXDEA-ZSOIEALJSA-N
XLogP3.55
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(Z)-1-chloro-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate with MolForge

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Related Compounds

methyl 2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135789402
methyl 2-[(Z)-2-(4-bromophenyl)-1-chloroethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135736499
methyl 2-[(Z)-1-chloro-2-(4-prop-2-enoxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135991489
7-chloro-2-[(Z)-1-chloro-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135809699
2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135789391
methyl 2-[(Z)-1-chloro-2-(3-cyanophenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 137309548
7-chloro-2-[(Z)-1-chloro-2-(3-ethoxy-4-propoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135809712
2-[(E)-1-chloro-2-[3-methoxy-4-(2-methylpropoxy)phenyl]ethenyl]-4-oxo-3H-quinazoline-7-carboxylic acid
CID 154810553
methyl 2-[1-chloro-2-(3-methyl-2-pyridinyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 136522236
methyl 4-[(Z)-2-chloro-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]benzoate
CID 135811902
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-chloro-5-ethoxy-4-hydroxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135612820

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(Z)-1-chloro-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate?
The IUPAC name of methyl 2-[(Z)-1-chloro-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate (CID 136877425) is methyl 2-[(Z)-1-chloro-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[(Z)-1-chloro-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[(Z)-1-chloro-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate is CCOc1cc(/C=C(\Cl)c2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)ccc1O.
What is the InChIKey of methyl 2-[(Z)-1-chloro-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate?
The InChIKey is AGTZKVPSXLXDEA-ZSOIEALJSA-N. The full InChI is InChI=1S/C20H17ClN2O5/c1-3-28-17-9-11(4-7-16(17)24)8-14(21)18-22-15-10-12(20(26)27-2)5-6-13(15)19(25)23-18/h4-10,24H,3H2,1-2H3,(H,22,23,25)/b14-8-.
What are the key properties of methyl 2-[(Z)-1-chloro-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate?
methyl 2-[(Z)-1-chloro-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate has a molecular weight of 400.82 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(Z)-1-chloro-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate is sourced from PubChem (CID 136877425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).