(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-6-carboxamide

C19H17ClN2O3 — CID 46296790

IUPAC(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-6-carboxamide
SMILESCC(C)NC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1cccc(Cl)c1)O2
InChIInChI=1S/C19H17ClN2O3/c1-11(2)21-18(23)13-6-7-16-15(10-13)22-19(24)17(25-16)9-12-4-3-5-14(20)8-12/h3-11H,1-2H3,(H,21,23)(H,22,24)/b17-9+
InChIKeySAUZQUVFMKMVPM-RQZCQDPDSA-N
MW356.81 g/mol
LogP3.85
Rot. Bonds3

About (2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-6-carboxamide

(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-6-carboxamide (PubChem CID 46296790) has the molecular formula C19H17ClN2O3 and a molecular weight of 356.81 g/mol. Its IUPAC name is (2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-6-carboxamide
PubChem CID46296790
Molecular FormulaC19H17ClN2O3
Molecular Weight356.81 g/mol
Exact Mass356.09
IUPAC Name(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-6-carboxamide
SMILESCC(C)NC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1cccc(Cl)c1)O2
InChIInChI=1S/C19H17ClN2O3/c1-11(2)21-18(23)13-6-7-16-15(10-13)22-19(24)17(25-16)9-12-4-3-5-14(20)8-12/h3-11H,1-2H3,(H,21,23)(H,22,24)/b17-9+
InChIKeySAUZQUVFMKMVPM-RQZCQDPDSA-N
XLogP3.85
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(3-chlorophenyl)methylidene]-N-[(2-ethoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 46296841
(2Z)-2-[(3-chlorophenyl)methylidene]-N-[2-[cyclohexyl(methyl)amino]ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 46296847
(2E)-N-[3-[benzyl(methyl)amino]propyl]-2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 46296832
(2E)-2-[(3-chlorophenyl)methylidene]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 46296848
(2Z)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-[(1R)-1-phenylethyl]-4H-1,4-benzoxazine-6-carboxamide
CID 92867443
(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-(2-phenylpropyl)-4H-1,4-benzoxazine-6-carboxamide
CID 46296552
(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-propyl-4H-1,4-benzoxazine-6-carboxamide
CID 46296534
1-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carbonyl]piperidine-4-carboxamide
CID 46296778
(2E)-N-[(2S)-1-[benzyl(methyl)amino]butan-2-yl]-2-[(4-chlorophenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 92867421
(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazine-6-carboxamide
CID 46296576
3-chloro-N-propan-2-ylbenzamide
CID 669184
4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]-N-(1-phenylethyl)benzamide
CID 46373088

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-6-carboxamide?
The IUPAC name of (2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-6-carboxamide (CID 46296790) is (2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for (2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for (2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-6-carboxamide is CC(C)NC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1cccc(Cl)c1)O2.
What is the InChIKey of (2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-6-carboxamide?
The InChIKey is SAUZQUVFMKMVPM-RQZCQDPDSA-N. The full InChI is InChI=1S/C19H17ClN2O3/c1-11(2)21-18(23)13-6-7-16-15(10-13)22-19(24)17(25-16)9-12-4-3-5-14(20)8-12/h3-11H,1-2H3,(H,21,23)(H,22,24)/b17-9+.
What are the key properties of (2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-6-carboxamide?
(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-6-carboxamide has a molecular weight of 356.81 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 46296790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).