(2E)-6-amino-2-[(4-chlorophenyl)methylidene]-4-prop-2-enyl-1,4-benzoxazin-3-one

C18H15ClN2O2 — CID 28863827

IUPAC(2E)-6-amino-2-[(4-chlorophenyl)methylidene]-4-prop-2-enyl-1,4-benzoxazin-3-one
SMILESC=CCN1C(=O)/C(=C\c2ccc(Cl)cc2)Oc2ccc(N)cc21
InChIInChI=1S/C18H15ClN2O2/c1-2-9-21-15-11-14(20)7-8-16(15)23-17(18(21)22)10-12-3-5-13(19)6-4-12/h2-8,10-11H,1,9,20H2/b17-10+
InChIKeyRTAYGFZMPJIQKH-LICLKQGHSA-N
MW326.78 g/mol
LogP3.87
Rot. Bonds3

About (2E)-6-amino-2-[(4-chlorophenyl)methylidene]-4-prop-2-enyl-1,4-benzoxazin-3-one

(2E)-6-amino-2-[(4-chlorophenyl)methylidene]-4-prop-2-enyl-1,4-benzoxazin-3-one (PubChem CID 28863827) has the molecular formula C18H15ClN2O2 and a molecular weight of 326.78 g/mol. Its IUPAC name is (2E)-6-amino-2-[(4-chlorophenyl)methylidene]-4-prop-2-enyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2E)-6-amino-2-[(4-chlorophenyl)methylidene]-4-prop-2-enyl-1,4-benzoxazin-3-one
PubChem CID28863827
Molecular FormulaC18H15ClN2O2
Molecular Weight326.78 g/mol
Exact Mass326.08
IUPAC Name(2E)-6-amino-2-[(4-chlorophenyl)methylidene]-4-prop-2-enyl-1,4-benzoxazin-3-one
SMILESC=CCN1C(=O)/C(=C\c2ccc(Cl)cc2)Oc2ccc(N)cc21
InChIInChI=1S/C18H15ClN2O2/c1-2-9-21-15-11-14(20)7-8-16(15)23-17(18(21)22)10-12-3-5-13(19)6-4-12/h2-8,10-11H,1,9,20H2/b17-10+
InChIKeyRTAYGFZMPJIQKH-LICLKQGHSA-N
XLogP3.87
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-6-amino-2-[(4-nitrophenyl)methylidene]-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 28863943
(2E)-6-amino-2-[(4-chlorophenyl)methylidene]-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one
CID 28863817
(2E)-6-amino-4-prop-2-enyl-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862352
(2E)-6-amino-4-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863302
(2E)-6-amino-2-benzylidene-4-[(3-chlorophenyl)methyl]-1,4-benzoxazin-3-one
CID 28863056
(2E)-6-amino-2-benzylidene-4-ethyl-1,4-benzoxazin-3-one
CID 28863092
(2E)-6-amino-4-(2-methylprop-2-enyl)-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863470
(2E)-6-amino-2-benzylidene-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
CID 28863050
2-[(2E)-2-[(4-chlorophenyl)methylidene]-6-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 28863751
2-[(2E)-7-amino-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 28863785
(2E)-6-amino-2-benzylidene-4-butyl-1,4-benzoxazin-3-one
CID 28863048
(2E)-6-amino-4-(2-hydroxyethyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862800

Frequently Asked Questions

What is the IUPAC name of (2E)-6-amino-2-[(4-chlorophenyl)methylidene]-4-prop-2-enyl-1,4-benzoxazin-3-one?
The IUPAC name of (2E)-6-amino-2-[(4-chlorophenyl)methylidene]-4-prop-2-enyl-1,4-benzoxazin-3-one (CID 28863827) is (2E)-6-amino-2-[(4-chlorophenyl)methylidene]-4-prop-2-enyl-1,4-benzoxazin-3-one.
What is the SMILES notation for (2E)-6-amino-2-[(4-chlorophenyl)methylidene]-4-prop-2-enyl-1,4-benzoxazin-3-one?
The canonical SMILES for (2E)-6-amino-2-[(4-chlorophenyl)methylidene]-4-prop-2-enyl-1,4-benzoxazin-3-one is C=CCN1C(=O)/C(=C\c2ccc(Cl)cc2)Oc2ccc(N)cc21.
What is the InChIKey of (2E)-6-amino-2-[(4-chlorophenyl)methylidene]-4-prop-2-enyl-1,4-benzoxazin-3-one?
The InChIKey is RTAYGFZMPJIQKH-LICLKQGHSA-N. The full InChI is InChI=1S/C18H15ClN2O2/c1-2-9-21-15-11-14(20)7-8-16(15)23-17(18(21)22)10-12-3-5-13(19)6-4-12/h2-8,10-11H,1,9,20H2/b17-10+.
What are the key properties of (2E)-6-amino-2-[(4-chlorophenyl)methylidene]-4-prop-2-enyl-1,4-benzoxazin-3-one?
(2E)-6-amino-2-[(4-chlorophenyl)methylidene]-4-prop-2-enyl-1,4-benzoxazin-3-one has a molecular weight of 326.78 g/mol, XLogP of 3.87, 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-[(4-chlorophenyl)methylidene]-4-prop-2-enyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 28863827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).