(E)-2-(4-methoxyphenyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-3-(3-methylphenyl)prop-2-enamide

C26H22N2O4 — CID 173488436

IUPAC(E)-2-(4-methoxyphenyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-3-(3-methylphenyl)prop-2-enamide
SMILESCOc1ccc(/C(=C\c2cccc(C)c2)C(=O)Nc2ccc3c(=O)onc(C)c3c2)cc1
InChIInChI=1S/C26H22N2O4/c1-16-5-4-6-18(13-16)14-24(19-7-10-21(31-3)11-8-19)25(29)27-20-9-12-22-23(15-20)17(2)28-32-26(22)30/h4-15H,1-3H3,(H,27,29)/b24-14+
InChIKeyILJTVZSWRBTWHB-ZVHZXABRSA-N
MW426.47 g/mol
LogP4.99
Rot. Bonds5

About (E)-2-(4-methoxyphenyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-3-(3-methylphenyl)prop-2-enamide

(E)-2-(4-methoxyphenyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-3-(3-methylphenyl)prop-2-enamide (PubChem CID 173488436) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is (E)-2-(4-methoxyphenyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-3-(3-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-(4-methoxyphenyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-3-(3-methylphenyl)prop-2-enamide
PubChem CID173488436
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Name(E)-2-(4-methoxyphenyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-3-(3-methylphenyl)prop-2-enamide
SMILESCOc1ccc(/C(=C\c2cccc(C)c2)C(=O)Nc2ccc3c(=O)onc(C)c3c2)cc1
InChIInChI=1S/C26H22N2O4/c1-16-5-4-6-18(13-16)14-24(19-7-10-21(31-3)11-8-19)25(29)27-20-9-12-22-23(15-20)17(2)28-32-26(22)30/h4-15H,1-3H3,(H,27,29)/b24-14+
InChIKeyILJTVZSWRBTWHB-ZVHZXABRSA-N
XLogP4.99
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(4-methoxyphenyl)-N-(4-methylphenyl)-3-phenylprop-2-enamide
CID 175523541
2-(4-tert-butylphenyl)-2-hydroxy-3-(4-methoxyphenyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)propanamide
CID 25096671
(E)-3-(3-methoxyphenyl)-2-phenyl-N-pyridin-4-ylprop-2-enamide
CID 39953949
2-cyclohexyl-2-hydroxy-4-(4-methoxyphenyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)but-3-ynamide
CID 42642077
1-[2,2-bis(4-methoxyphenyl)ethenyl]-3-methylbenzene
CID 162409717
N-[(Z)-3-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]anilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 23094552
(E)-N-(4-chlorophenyl)-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 1316041
(Z)-N-(4-chlorophenyl)-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 1316043
N-[(E)-3-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313485
3-(4-methoxyphenyl)-N-(3-methylsulfanylphenyl)-2-phenylprop-2-enamide
CID 2928456
4,6-dimethyl-2,3-benzoxazin-1-one
CID 23398138
(E)-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 43881759

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-methoxyphenyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-3-(3-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-(4-methoxyphenyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-3-(3-methylphenyl)prop-2-enamide (CID 173488436) is (E)-2-(4-methoxyphenyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-3-(3-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-(4-methoxyphenyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-3-(3-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-(4-methoxyphenyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-3-(3-methylphenyl)prop-2-enamide is COc1ccc(/C(=C\c2cccc(C)c2)C(=O)Nc2ccc3c(=O)onc(C)c3c2)cc1.
What is the InChIKey of (E)-2-(4-methoxyphenyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-3-(3-methylphenyl)prop-2-enamide?
The InChIKey is ILJTVZSWRBTWHB-ZVHZXABRSA-N. The full InChI is InChI=1S/C26H22N2O4/c1-16-5-4-6-18(13-16)14-24(19-7-10-21(31-3)11-8-19)25(29)27-20-9-12-22-23(15-20)17(2)28-32-26(22)30/h4-15H,1-3H3,(H,27,29)/b24-14+.
What are the key properties of (E)-2-(4-methoxyphenyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-3-(3-methylphenyl)prop-2-enamide?
(E)-2-(4-methoxyphenyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-3-(3-methylphenyl)prop-2-enamide has a molecular weight of 426.47 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-methoxyphenyl)-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-3-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 173488436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).