(2Z)-2-[[2-methoxy-5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenyl]methylidene]-4-methyl-1,4-benzoxazin-3-one

C24H24N2O4 — CID 143664865

IUPAC(2Z)-2-[[2-methoxy-5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenyl]methylidene]-4-methyl-1,4-benzoxazin-3-one
SMILESCOc1ccc(/C=C/C(=O)N2CCCC2)cc1/C=C1\Oc2ccccc2N(C)C1=O
InChIInChI=1S/C24H24N2O4/c1-25-19-7-3-4-8-21(19)30-22(24(25)28)16-18-15-17(9-11-20(18)29-2)10-12-23(27)26-13-5-6-14-26/h3-4,7-12,15-16H,5-6,13-14H2,1-2H3/b12-10+,22-16-
InChIKeyIFVGQNVLPTZHOP-RDZUBIMISA-N
MW404.47 g/mol
LogP3.73
Rot. Bonds4

About (2Z)-2-[[2-methoxy-5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenyl]methylidene]-4-methyl-1,4-benzoxazin-3-one

(2Z)-2-[[2-methoxy-5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenyl]methylidene]-4-methyl-1,4-benzoxazin-3-one (PubChem CID 143664865) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is (2Z)-2-[[2-methoxy-5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenyl]methylidene]-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2Z)-2-[[2-methoxy-5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenyl]methylidene]-4-methyl-1,4-benzoxazin-3-one
PubChem CID143664865
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name(2Z)-2-[[2-methoxy-5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenyl]methylidene]-4-methyl-1,4-benzoxazin-3-one
SMILESCOc1ccc(/C=C/C(=O)N2CCCC2)cc1/C=C1\Oc2ccccc2N(C)C1=O
InChIInChI=1S/C24H24N2O4/c1-25-19-7-3-4-8-21(19)30-22(24(25)28)16-18-15-17(9-11-20(18)29-2)10-12-23(27)26-13-5-6-14-26/h3-4,7-12,15-16H,5-6,13-14H2,1-2H3/b12-10+,22-16-
InChIKeyIFVGQNVLPTZHOP-RDZUBIMISA-N
XLogP3.73
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2Z)-2-[[2-methoxy-5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenyl]methylidene]-4-methyl-1,4-benzoxazin-3-one with MolForge

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Related Compounds

(E)-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 25030741
(2E)-2-[[4-methoxy-3-[(Z)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenyl]methylidene]-4H-1,4-benzoxazin-3-one
CID 25027534
(E)-2-(dimethylamino)-N-ethyl-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]prop-2-enamide
CID 25027292
3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2929140
1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 4506724
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-3-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 51058065
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
(2Z)-2-[(2-chlorophenyl)methylidene]-4-methyl-1,4-benzoxazin-3-one
CID 155548818
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 67087721
2-[2-[(5-bromo-2-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 5177746
3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one
CID 162851522

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[2-methoxy-5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenyl]methylidene]-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of (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) is (2Z)-2-[[2-methoxy-5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenyl]methylidene]-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for (2Z)-2-[[2-methoxy-5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenyl]methylidene]-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for (2Z)-2-[[2-methoxy-5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenyl]methylidene]-4-methyl-1,4-benzoxazin-3-one is COc1ccc(/C=C/C(=O)N2CCCC2)cc1/C=C1\Oc2ccccc2N(C)C1=O.
What is the InChIKey of (2Z)-2-[[2-methoxy-5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenyl]methylidene]-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is IFVGQNVLPTZHOP-RDZUBIMISA-N. The full InChI is InChI=1S/C24H24N2O4/c1-25-19-7-3-4-8-21(19)30-22(24(25)28)16-18-15-17(9-11-20(18)29-2)10-12-23(27)26-13-5-6-14-26/h3-4,7-12,15-16H,5-6,13-14H2,1-2H3/b12-10+,22-16-.
What are the key properties of (2Z)-2-[[2-methoxy-5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenyl]methylidene]-4-methyl-1,4-benzoxazin-3-one?
(2Z)-2-[[2-methoxy-5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenyl]methylidene]-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 404.47 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[2-methoxy-5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenyl]methylidene]-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 143664865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).