(E)-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide

C26H23N3O4 — CID 25030741

IUPAC(E)-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCc2ccccn2)cc1/C=C1\Oc2ccccc2N(C)C1=O
InChIInChI=1S/C26H23N3O4/c1-29-21-8-3-4-9-23(21)33-24(26(29)31)16-19-15-18(10-12-22(19)32-2)11-13-25(30)28-17-20-7-5-6-14-27-20/h3-16H,17H2,1-2H3,(H,28,30)/b13-11+,24-16-
InChIKeyMULXPLQUEWDDFC-OBSCFYRXSA-N
MW441.49 g/mol
LogP3.82
Rot. Bonds6

About (E)-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide

(E)-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide (PubChem CID 25030741) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is (E)-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide
PubChem CID25030741
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC Name(E)-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCc2ccccn2)cc1/C=C1\Oc2ccccc2N(C)C1=O
InChIInChI=1S/C26H23N3O4/c1-29-21-8-3-4-9-23(21)33-24(26(29)31)16-19-15-18(10-12-22(19)32-2)11-13-25(30)28-17-20-7-5-6-14-27-20/h3-16H,17H2,1-2H3,(H,28,30)/b13-11+,24-16-
InChIKeyMULXPLQUEWDDFC-OBSCFYRXSA-N
XLogP3.82
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide 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-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 143664877
(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
(E)-3-(3,4-diethoxyphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 30878649
(E)-3-(3,4-dimethoxyphenyl)-N-[(1-methyl-5-pyridin-2-ylpyrazol-3-yl)methyl]prop-2-enamide
CID 71797641
(E)-3-(3-amino-4-methylphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 39366180
(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 46575969
3-(4-tert-butylphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 2929509
(E)-3-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 886894
(E)-3-(3,4-dimethoxyphenyl)-N-(pyrazolo[1,5-a]pyridin-2-ylmethyl)prop-2-enamide
CID 90569541
2-[6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 3541670
(E)-3-(4-bromothiophen-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 75407879
2-[2-[(5-bromo-2-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 5177746

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide?
The IUPAC name of (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) is (E)-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NCc2ccccn2)cc1/C=C1\Oc2ccccc2N(C)C1=O.
What is the InChIKey of (E)-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide?
The InChIKey is MULXPLQUEWDDFC-OBSCFYRXSA-N. The full InChI is InChI=1S/C26H23N3O4/c1-29-21-8-3-4-9-23(21)33-24(26(29)31)16-19-15-18(10-12-22(19)32-2)11-13-25(30)28-17-20-7-5-6-14-27-20/h3-16H,17H2,1-2H3,(H,28,30)/b13-11+,24-16-.
What are the key properties of (E)-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide?
(E)-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide has a molecular weight of 441.49 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 25030741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).