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

C19H18N2O4 — CID 34039399

IUPAC(E)-3-(2-ethoxyphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
SMILESCCOc1ccccc1/C=C/C(=O)Nc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C19H18N2O4/c1-2-24-16-6-4-3-5-13(16)7-10-18(22)20-14-8-9-17-15(11-14)21-19(23)12-25-17/h3-11H,2,12H2,1H3,(H,20,22)(H,21,23)/b10-7+
InChIKeyKRDOTCFXEZGOBT-JXMROGBWSA-N
MW338.36 g/mol
LogP3.07
Rot. Bonds5

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

(E)-3-(2-ethoxyphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide (PubChem CID 34039399) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is (E)-3-(2-ethoxyphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-ethoxyphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
PubChem CID34039399
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name(E)-3-(2-ethoxyphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
SMILESCCOc1ccccc1/C=C/C(=O)Nc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C19H18N2O4/c1-2-24-16-6-4-3-5-13(16)7-10-18(22)20-14-8-9-17-15(11-14)21-19(23)12-25-17/h3-11H,2,12H2,1H3,(H,20,22)(H,21,23)/b10-7+
InChIKeyKRDOTCFXEZGOBT-JXMROGBWSA-N
XLogP3.07
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.07
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-methoxyphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
CID 51153506
(E)-3-(2-nitrophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
CID 35530170
(E)-3-(9-ethylcarbazol-3-yl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
CID 34075573
(E)-N-(3,4-difluorophenyl)-3-(2-ethoxyphenyl)prop-2-enamide
CID 9165751
(E)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-thiophen-2-ylprop-2-enamide
CID 51153507
(E)-3-(2-ethoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 9341691
(E)-3-[4-(difluoromethoxy)phenyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
CID 51153400
4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 45426859
6-[(E)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enoyl]-4H-1,4-benzoxazin-3-one
CID 7638176
N-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-(2-phenylphenoxy)acetamide
CID 51153526
2-(2,5-dimethylpyrrol-1-yl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 110205820
methyl 2-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetate
CID 115142185

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-ethoxyphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide?
The IUPAC name of (E)-3-(2-ethoxyphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide (CID 34039399) is (E)-3-(2-ethoxyphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-ethoxyphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-ethoxyphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide is CCOc1ccccc1/C=C/C(=O)Nc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of (E)-3-(2-ethoxyphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide?
The InChIKey is KRDOTCFXEZGOBT-JXMROGBWSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-2-24-16-6-4-3-5-13(16)7-10-18(22)20-14-8-9-17-15(11-14)21-19(23)12-25-17/h3-11H,2,12H2,1H3,(H,20,22)(H,21,23)/b10-7+.
What are the key properties of (E)-3-(2-ethoxyphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide?
(E)-3-(2-ethoxyphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide has a molecular weight of 338.36 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-ethoxyphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide is sourced from PubChem (CID 34039399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).