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

C19H17ClN2O3 — CID 46296534

IUPAC(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-propyl-4H-1,4-benzoxazine-6-carboxamide
SMILESCCCNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccc(Cl)cc1)O2
InChIInChI=1S/C19H17ClN2O3/c1-2-9-21-18(23)13-5-8-16-15(11-13)22-19(24)17(25-16)10-12-3-6-14(20)7-4-12/h3-8,10-11H,2,9H2,1H3,(H,21,23)(H,22,24)/b17-10+
InChIKeyWRDJDAWAHWYASK-LICLKQGHSA-N
MW356.81 g/mol
LogP3.85
Rot. Bonds4

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

(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-propyl-4H-1,4-benzoxazine-6-carboxamide (PubChem CID 46296534) has the molecular formula C19H17ClN2O3 and a molecular weight of 356.81 g/mol. Its IUPAC name is (2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-propyl-4H-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-propyl-4H-1,4-benzoxazine-6-carboxamide
PubChem CID46296534
Molecular FormulaC19H17ClN2O3
Molecular Weight356.81 g/mol
Exact Mass356.09
IUPAC Name(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-propyl-4H-1,4-benzoxazine-6-carboxamide
SMILESCCCNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccc(Cl)cc1)O2
InChIInChI=1S/C19H17ClN2O3/c1-2-9-21-18(23)13-5-8-16-15(11-13)22-19(24)17(25-16)10-12-3-6-14(20)7-4-12/h3-8,10-11H,2,9H2,1H3,(H,21,23)(H,22,24)/b17-10+
InChIKeyWRDJDAWAHWYASK-LICLKQGHSA-N
XLogP3.85
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-propyl-4H-1,4-benzoxazine-6-carboxamide?
The IUPAC name of (2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-propyl-4H-1,4-benzoxazine-6-carboxamide (CID 46296534) is (2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-propyl-4H-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for (2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-propyl-4H-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for (2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-propyl-4H-1,4-benzoxazine-6-carboxamide is CCCNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccc(Cl)cc1)O2.
What is the InChIKey of (2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-propyl-4H-1,4-benzoxazine-6-carboxamide?
The InChIKey is WRDJDAWAHWYASK-LICLKQGHSA-N. The full InChI is InChI=1S/C19H17ClN2O3/c1-2-9-21-18(23)13-5-8-16-15(11-13)22-19(24)17(25-16)10-12-3-6-14(20)7-4-12/h3-8,10-11H,2,9H2,1H3,(H,21,23)(H,22,24)/b17-10+.
What are the key properties of (2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-propyl-4H-1,4-benzoxazine-6-carboxamide?
(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-propyl-4H-1,4-benzoxazine-6-carboxamide has a molecular weight of 356.81 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-N-propyl-4H-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 46296534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).