methyl 4-(5-chloro-2-methoxyphenyl)-3-oxo-1,4-benzoxazine-6-carboxylate

C17H14ClNO5 — CID 139659911

IUPACmethyl 4-(5-chloro-2-methoxyphenyl)-3-oxo-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(c1cc(Cl)ccc1OC)C(=O)CO2
InChIInChI=1S/C17H14ClNO5/c1-22-14-6-4-11(18)8-13(14)19-12-7-10(17(21)23-2)3-5-15(12)24-9-16(19)20/h3-8H,9H2,1-2H3
InChIKeyPOTCALXINRNMEV-UHFFFAOYSA-N
MW347.75 g/mol
LogP3.19
Rot. Bonds3

About methyl 4-(5-chloro-2-methoxyphenyl)-3-oxo-1,4-benzoxazine-6-carboxylate

methyl 4-(5-chloro-2-methoxyphenyl)-3-oxo-1,4-benzoxazine-6-carboxylate (PubChem CID 139659911) has the molecular formula C17H14ClNO5 and a molecular weight of 347.75 g/mol. Its IUPAC name is methyl 4-(5-chloro-2-methoxyphenyl)-3-oxo-1,4-benzoxazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-(5-chloro-2-methoxyphenyl)-3-oxo-1,4-benzoxazine-6-carboxylate
PubChem CID139659911
Molecular FormulaC17H14ClNO5
Molecular Weight347.75 g/mol
Exact Mass347.06
IUPAC Namemethyl 4-(5-chloro-2-methoxyphenyl)-3-oxo-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(c1cc(Cl)ccc1OC)C(=O)CO2
InChIInChI=1S/C17H14ClNO5/c1-22-14-6-4-11(18)8-13(14)19-12-7-10(17(21)23-2)3-5-15(12)24-9-16(19)20/h3-8H,9H2,1-2H3
InChIKeyPOTCALXINRNMEV-UHFFFAOYSA-N
XLogP3.19
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.75
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-chloro-2-methoxyphenyl)-3-oxo-1,4-benzoxazine-6-carboxylate?
The IUPAC name of methyl 4-(5-chloro-2-methoxyphenyl)-3-oxo-1,4-benzoxazine-6-carboxylate (CID 139659911) is methyl 4-(5-chloro-2-methoxyphenyl)-3-oxo-1,4-benzoxazine-6-carboxylate.
What is the SMILES notation for methyl 4-(5-chloro-2-methoxyphenyl)-3-oxo-1,4-benzoxazine-6-carboxylate?
The canonical SMILES for methyl 4-(5-chloro-2-methoxyphenyl)-3-oxo-1,4-benzoxazine-6-carboxylate is COC(=O)c1ccc2c(c1)N(c1cc(Cl)ccc1OC)C(=O)CO2.
What is the InChIKey of methyl 4-(5-chloro-2-methoxyphenyl)-3-oxo-1,4-benzoxazine-6-carboxylate?
The InChIKey is POTCALXINRNMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO5/c1-22-14-6-4-11(18)8-13(14)19-12-7-10(17(21)23-2)3-5-15(12)24-9-16(19)20/h3-8H,9H2,1-2H3.
What are the key properties of methyl 4-(5-chloro-2-methoxyphenyl)-3-oxo-1,4-benzoxazine-6-carboxylate?
methyl 4-(5-chloro-2-methoxyphenyl)-3-oxo-1,4-benzoxazine-6-carboxylate has a molecular weight of 347.75 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-chloro-2-methoxyphenyl)-3-oxo-1,4-benzoxazine-6-carboxylate is sourced from PubChem (CID 139659911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).