(2E)-6-amino-2-benzylidene-4-[(3-chlorophenyl)methyl]-1,4-benzoxazin-3-one

C22H17ClN2O2 — CID 28863056

IUPAC(2E)-6-amino-2-benzylidene-4-[(3-chlorophenyl)methyl]-1,4-benzoxazin-3-one
SMILESNc1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)/C(=C\c1ccccc1)O2
InChIInChI=1S/C22H17ClN2O2/c23-17-8-4-7-16(11-17)14-25-19-13-18(24)9-10-20(19)27-21(22(25)26)12-15-5-2-1-3-6-15/h1-13H,14,24H2/b21-12+
InChIKeyBMIJAWMBBCGDQW-CIAFOILYSA-N
MW376.84 g/mol
LogP4.89
Rot. Bonds3

About (2E)-6-amino-2-benzylidene-4-[(3-chlorophenyl)methyl]-1,4-benzoxazin-3-one

(2E)-6-amino-2-benzylidene-4-[(3-chlorophenyl)methyl]-1,4-benzoxazin-3-one (PubChem CID 28863056) has the molecular formula C22H17ClN2O2 and a molecular weight of 376.84 g/mol. Its IUPAC name is (2E)-6-amino-2-benzylidene-4-[(3-chlorophenyl)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2E)-6-amino-2-benzylidene-4-[(3-chlorophenyl)methyl]-1,4-benzoxazin-3-one
PubChem CID28863056
Molecular FormulaC22H17ClN2O2
Molecular Weight376.84 g/mol
Exact Mass376.10
IUPAC Name(2E)-6-amino-2-benzylidene-4-[(3-chlorophenyl)methyl]-1,4-benzoxazin-3-one
SMILESNc1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)/C(=C\c1ccccc1)O2
InChIInChI=1S/C22H17ClN2O2/c23-17-8-4-7-16(11-17)14-25-19-13-18(24)9-10-20(19)27-21(22(25)26)12-15-5-2-1-3-6-15/h1-13H,14,24H2/b21-12+
InChIKeyBMIJAWMBBCGDQW-CIAFOILYSA-N
XLogP4.89
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-6-amino-2-benzylidene-4-ethyl-1,4-benzoxazin-3-one
CID 28863092
(2E)-6-amino-4-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863302
(2E)-7-amino-4-[(3-chlorophenyl)methyl]-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862291
(2E)-7-amino-4-[(3-chlorophenyl)methyl]-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862516
(2E)-6-amino-2-benzylidene-4-butyl-1,4-benzoxazin-3-one
CID 28863048
(2E)-6-amino-2-benzylidene-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
CID 28863050
(2E)-6-amino-2-[(4-chlorophenyl)methylidene]-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 28863827
(2E)-6-amino-2-[(4-chlorophenyl)methylidene]-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one
CID 28863817
(2E)-6-amino-2-benzylidene-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one
CID 28863078
(2E)-7-amino-2-benzylidene-4-ethyl-1,4-benzoxazin-3-one
CID 28862928
2-[(2E)-6-amino-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28864101
4-[[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzoic acid
CID 3665015

Frequently Asked Questions

What is the IUPAC name of (2E)-6-amino-2-benzylidene-4-[(3-chlorophenyl)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of (2E)-6-amino-2-benzylidene-4-[(3-chlorophenyl)methyl]-1,4-benzoxazin-3-one (CID 28863056) is (2E)-6-amino-2-benzylidene-4-[(3-chlorophenyl)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for (2E)-6-amino-2-benzylidene-4-[(3-chlorophenyl)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for (2E)-6-amino-2-benzylidene-4-[(3-chlorophenyl)methyl]-1,4-benzoxazin-3-one is Nc1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)/C(=C\c1ccccc1)O2.
What is the InChIKey of (2E)-6-amino-2-benzylidene-4-[(3-chlorophenyl)methyl]-1,4-benzoxazin-3-one?
The InChIKey is BMIJAWMBBCGDQW-CIAFOILYSA-N. The full InChI is InChI=1S/C22H17ClN2O2/c23-17-8-4-7-16(11-17)14-25-19-13-18(24)9-10-20(19)27-21(22(25)26)12-15-5-2-1-3-6-15/h1-13H,14,24H2/b21-12+.
What are the key properties of (2E)-6-amino-2-benzylidene-4-[(3-chlorophenyl)methyl]-1,4-benzoxazin-3-one?
(2E)-6-amino-2-benzylidene-4-[(3-chlorophenyl)methyl]-1,4-benzoxazin-3-one has a molecular weight of 376.84 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-amino-2-benzylidene-4-[(3-chlorophenyl)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 28863056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).