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

C18H16N2O4 — CID 51153506

IUPAC(E)-3-(2-methoxyphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)Nc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C18H16N2O4/c1-23-15-5-3-2-4-12(15)6-9-17(21)19-13-7-8-16-14(10-13)20-18(22)11-24-16/h2-10H,11H2,1H3,(H,19,21)(H,20,22)/b9-6+
InChIKeyQQJBNVYBZGIHGY-RMKNXTFCSA-N
MW324.34 g/mol
LogP2.68
Rot. Bonds4

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

(E)-3-(2-methoxyphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide (PubChem CID 51153506) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is (E)-3-(2-methoxyphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-methoxyphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
PubChem CID51153506
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name(E)-3-(2-methoxyphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)Nc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C18H16N2O4/c1-23-15-5-3-2-4-12(15)6-9-17(21)19-13-7-8-16-14(10-13)20-18(22)11-24-16/h2-10H,11H2,1H3,(H,19,21)(H,20,22)/b9-6+
InChIKeyQQJBNVYBZGIHGY-RMKNXTFCSA-N
XLogP2.68
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-ethoxyphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
CID 34039399
(E)-3-(2-nitrophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
CID 35530170
(2S)-2-(2-methoxyphenoxy)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 34949890
(E)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-thiophen-2-ylprop-2-enamide
CID 51153507
(E)-3-[4-(difluoromethoxy)phenyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
CID 51153400
methyl 2-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetate
CID 115142185
(E)-3-(9-ethylcarbazol-3-yl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
CID 34075573
(E)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 46401712
(E)-N-(3,5-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 9096903
(E)-N-(4-iodophenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 1308180
(E)-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 51317965
5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-2-methylbenzoic acid
CID 17297353

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methoxyphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide?
The IUPAC name of (E)-3-(2-methoxyphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide (CID 51153506) is (E)-3-(2-methoxyphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-methoxyphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-methoxyphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide is COc1ccccc1/C=C/C(=O)Nc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of (E)-3-(2-methoxyphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide?
The InChIKey is QQJBNVYBZGIHGY-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-23-15-5-3-2-4-12(15)6-9-17(21)19-13-7-8-16-14(10-13)20-18(22)11-24-16/h2-10H,11H2,1H3,(H,19,21)(H,20,22)/b9-6+.
What are the key properties of (E)-3-(2-methoxyphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide?
(E)-3-(2-methoxyphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide has a molecular weight of 324.34 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methoxyphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide is sourced from PubChem (CID 51153506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).