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

C21H19ClN2O5 — CID 135789402

IUPACmethyl 2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCCOc1cc(/C=C(\Cl)c2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)ccc1OC
InChIInChI=1S/C21H19ClN2O5/c1-4-29-18-10-12(5-8-17(18)27-2)9-15(22)19-23-16-11-13(21(26)28-3)6-7-14(16)20(25)24-19/h5-11H,4H2,1-3H3,(H,23,24,25)/b15-9-
InChIKeyKPUQAYOSMZJNJI-DHDCSXOGSA-N
MW414.85 g/mol
LogP3.85
Rot. Bonds6

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

methyl 2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate (PubChem CID 135789402) has the molecular formula C21H19ClN2O5 and a molecular weight of 414.85 g/mol. Its IUPAC name is methyl 2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
PubChem CID135789402
Molecular FormulaC21H19ClN2O5
Molecular Weight414.85 g/mol
Exact Mass414.10
IUPAC Namemethyl 2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCCOc1cc(/C=C(\Cl)c2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)ccc1OC
InChIInChI=1S/C21H19ClN2O5/c1-4-29-18-10-12(5-8-17(18)27-2)9-15(22)19-23-16-11-13(21(26)28-3)6-7-14(16)20(25)24-19/h5-11H,4H2,1-3H3,(H,23,24,25)/b15-9-
InChIKeyKPUQAYOSMZJNJI-DHDCSXOGSA-N
XLogP3.85
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate?
The IUPAC name of methyl 2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate (CID 135789402) is methyl 2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate is CCOc1cc(/C=C(\Cl)c2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)ccc1OC.
What is the InChIKey of methyl 2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate?
The InChIKey is KPUQAYOSMZJNJI-DHDCSXOGSA-N. The full InChI is InChI=1S/C21H19ClN2O5/c1-4-29-18-10-12(5-8-17(18)27-2)9-15(22)19-23-16-11-13(21(26)28-3)6-7-14(16)20(25)24-19/h5-11H,4H2,1-3H3,(H,23,24,25)/b15-9-.
What are the key properties of methyl 2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate?
methyl 2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate has a molecular weight of 414.85 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 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-methoxyphenyl)ethenyl]-4-oxo-3H-quinazoline-7-carboxylate is sourced from PubChem (CID 135789402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).