N-(5-chloro-2,4-dimethoxyphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide

C17H15ClN2O5 — CID 50823358

IUPACN-(5-chloro-2,4-dimethoxyphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCOc1cc(OC)c(NC(=O)C2Oc3ccccc3NC2=O)cc1Cl
InChIInChI=1S/C17H15ClN2O5/c1-23-13-8-14(24-2)11(7-9(13)18)20-17(22)15-16(21)19-10-5-3-4-6-12(10)25-15/h3-8,15H,1-2H3,(H,19,21)(H,20,22)
InChIKeyNOPXVFHHBRRIQS-UHFFFAOYSA-N
MW362.77 g/mol
LogP2.70
Rot. Bonds4

About N-(5-chloro-2,4-dimethoxyphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide

N-(5-chloro-2,4-dimethoxyphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 50823358) has the molecular formula C17H15ClN2O5 and a molecular weight of 362.77 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2,4-dimethoxyphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
PubChem CID50823358
Molecular FormulaC17H15ClN2O5
Molecular Weight362.77 g/mol
Exact Mass362.07
IUPAC NameN-(5-chloro-2,4-dimethoxyphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCOc1cc(OC)c(NC(=O)C2Oc3ccccc3NC2=O)cc1Cl
InChIInChI=1S/C17H15ClN2O5/c1-23-13-8-14(24-2)11(7-9(13)18)20-17(22)15-16(21)19-10-5-3-4-6-12(10)25-15/h3-8,15H,1-2H3,(H,19,21)(H,20,22)
InChIKeyNOPXVFHHBRRIQS-UHFFFAOYSA-N
XLogP2.70
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide (CID 50823358) is N-(5-chloro-2,4-dimethoxyphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide is COc1cc(OC)c(NC(=O)C2Oc3ccccc3NC2=O)cc1Cl.
What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is NOPXVFHHBRRIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5/c1-23-13-8-14(24-2)11(7-9(13)18)20-17(22)15-16(21)19-10-5-3-4-6-12(10)25-15/h3-8,15H,1-2H3,(H,19,21)(H,20,22).
What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
N-(5-chloro-2,4-dimethoxyphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 362.77 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,4-dimethoxyphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 50823358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).