(2E)-2-[[4-methoxy-3-[(Z)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenyl]methylidene]-4H-1,4-benzoxazin-3-one

C23H22N2O4 — CID 25027534

IUPAC(2E)-2-[[4-methoxy-3-[(Z)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenyl]methylidene]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc(/C=C2/Oc3ccccc3NC2=O)cc1/C=C\C(=O)N1CCCC1
InChIInChI=1S/C23H22N2O4/c1-28-19-10-8-16(14-17(19)9-11-22(26)25-12-4-5-13-25)15-21-23(27)24-18-6-2-3-7-20(18)29-21/h2-3,6-11,14-15H,4-5,12-13H2,1H3,(H,24,27)/b11-9-,21-15+
InChIKeyVYJBAUUACLTATQ-WWJZGUTDSA-N
MW390.44 g/mol
LogP3.70
Rot. Bonds4

About (2E)-2-[[4-methoxy-3-[(Z)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenyl]methylidene]-4H-1,4-benzoxazin-3-one

(2E)-2-[[4-methoxy-3-[(Z)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenyl]methylidene]-4H-1,4-benzoxazin-3-one (PubChem CID 25027534) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is (2E)-2-[[4-methoxy-3-[(Z)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenyl]methylidene]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2E)-2-[[4-methoxy-3-[(Z)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenyl]methylidene]-4H-1,4-benzoxazin-3-one
PubChem CID25027534
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name(2E)-2-[[4-methoxy-3-[(Z)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenyl]methylidene]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc(/C=C2/Oc3ccccc3NC2=O)cc1/C=C\C(=O)N1CCCC1
InChIInChI=1S/C23H22N2O4/c1-28-19-10-8-16(14-17(19)9-11-22(26)25-12-4-5-13-25)15-21-23(27)24-18-6-2-3-7-20(18)29-21/h2-3,6-11,14-15H,4-5,12-13H2,1H3,(H,24,27)/b11-9-,21-15+
InChIKeyVYJBAUUACLTATQ-WWJZGUTDSA-N
XLogP3.70
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[[2-methoxy-5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenyl]methylidene]-4-methyl-1,4-benzoxazin-3-one
CID 143664865
3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2929140
(E)-3-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 51058065
1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 4506724
ethyl 1-[4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoyl]piperidine-3-carboxylate
CID 4062384
ethyl 4-[4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoyl]piperazine-1-carboxylate
CID 45107092
(2E)-2-[(4-methylphenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 10729421
2-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methylidene]-4H-1,4-benzoxazin-3-one
CID 5190398
1-(azepan-1-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 102603138
(2E)-N-[2-(azepan-1-yl)ethyl]-2-[(2-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 46296654
1'-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108757650
(2E)-2-[(2-methoxyphenyl)methylidene]-6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 46296611

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4-methoxy-3-[(Z)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenyl]methylidene]-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2E)-2-[[4-methoxy-3-[(Z)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenyl]methylidene]-4H-1,4-benzoxazin-3-one (CID 25027534) is (2E)-2-[[4-methoxy-3-[(Z)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenyl]methylidene]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2E)-2-[[4-methoxy-3-[(Z)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenyl]methylidene]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2E)-2-[[4-methoxy-3-[(Z)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenyl]methylidene]-4H-1,4-benzoxazin-3-one is COc1ccc(/C=C2/Oc3ccccc3NC2=O)cc1/C=C\C(=O)N1CCCC1.
What is the InChIKey of (2E)-2-[[4-methoxy-3-[(Z)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenyl]methylidene]-4H-1,4-benzoxazin-3-one?
The InChIKey is VYJBAUUACLTATQ-WWJZGUTDSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-28-19-10-8-16(14-17(19)9-11-22(26)25-12-4-5-13-25)15-21-23(27)24-18-6-2-3-7-20(18)29-21/h2-3,6-11,14-15H,4-5,12-13H2,1H3,(H,24,27)/b11-9-,21-15+.
What are the key properties of (2E)-2-[[4-methoxy-3-[(Z)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenyl]methylidene]-4H-1,4-benzoxazin-3-one?
(2E)-2-[[4-methoxy-3-[(Z)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenyl]methylidene]-4H-1,4-benzoxazin-3-one has a molecular weight of 390.44 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-methoxy-3-[(Z)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenyl]methylidene]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 25027534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).