(2Z)-2-[(3-chlorophenyl)methylidene]-N-[(2-ethoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide

C25H21ClN2O4 — CID 46296841

IUPAC(2Z)-2-[(3-chlorophenyl)methylidene]-N-[(2-ethoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESCCOc1ccccc1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1cccc(Cl)c1)O2
InChIInChI=1S/C25H21ClN2O4/c1-2-31-21-9-4-3-7-18(21)15-27-24(29)17-10-11-22-20(14-17)28-25(30)23(32-22)13-16-6-5-8-19(26)12-16/h3-14H,2,15H2,1H3,(H,27,29)(H,28,30)/b23-13-
InChIKeyCBGQLIWGWOEAME-QRVIBDJDSA-N
MW448.91 g/mol
LogP5.04
Rot. Bonds6

About (2Z)-2-[(3-chlorophenyl)methylidene]-N-[(2-ethoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide

(2Z)-2-[(3-chlorophenyl)methylidene]-N-[(2-ethoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (PubChem CID 46296841) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is (2Z)-2-[(3-chlorophenyl)methylidene]-N-[(2-ethoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name(2Z)-2-[(3-chlorophenyl)methylidene]-N-[(2-ethoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
PubChem CID46296841
Molecular FormulaC25H21ClN2O4
Molecular Weight448.91 g/mol
Exact Mass448.12
IUPAC Name(2Z)-2-[(3-chlorophenyl)methylidene]-N-[(2-ethoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESCCOc1ccccc1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1cccc(Cl)c1)O2
InChIInChI=1S/C25H21ClN2O4/c1-2-31-21-9-4-3-7-18(21)15-27-24(29)17-10-11-22-20(14-17)28-25(30)23(32-22)13-16-6-5-8-19(26)12-16/h3-14H,2,15H2,1H3,(H,27,29)(H,28,30)/b23-13-
InChIKeyCBGQLIWGWOEAME-QRVIBDJDSA-N
XLogP5.04
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.91
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3-chlorophenyl)methylidene]-N-[(2-ethoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The IUPAC name of (2Z)-2-[(3-chlorophenyl)methylidene]-N-[(2-ethoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (CID 46296841) is (2Z)-2-[(3-chlorophenyl)methylidene]-N-[(2-ethoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for (2Z)-2-[(3-chlorophenyl)methylidene]-N-[(2-ethoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for (2Z)-2-[(3-chlorophenyl)methylidene]-N-[(2-ethoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is CCOc1ccccc1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1cccc(Cl)c1)O2.
What is the InChIKey of (2Z)-2-[(3-chlorophenyl)methylidene]-N-[(2-ethoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The InChIKey is CBGQLIWGWOEAME-QRVIBDJDSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c1-2-31-21-9-4-3-7-18(21)15-27-24(29)17-10-11-22-20(14-17)28-25(30)23(32-22)13-16-6-5-8-19(26)12-16/h3-14H,2,15H2,1H3,(H,27,29)(H,28,30)/b23-13-.
What are the key properties of (2Z)-2-[(3-chlorophenyl)methylidene]-N-[(2-ethoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
(2Z)-2-[(3-chlorophenyl)methylidene]-N-[(2-ethoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide has a molecular weight of 448.91 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3-chlorophenyl)methylidene]-N-[(2-ethoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 46296841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).