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

C21H22N2O3 — CID 10215461

IUPAC(E)-3-(4-tert-butylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
SMILESCC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)NC(=O)CO3)cc1
InChIInChI=1S/C21H22N2O3/c1-21(2,3)15-7-4-14(5-8-15)6-11-19(24)22-16-9-10-18-17(12-16)23-20(25)13-26-18/h4-12H,13H2,1-3H3,(H,22,24)(H,23,25)/b11-6+
InChIKeyGHIZHELATIBLRU-IZZDOVSWSA-N
MW350.42 g/mol
LogP3.97
Rot. Bonds3

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

(E)-3-(4-tert-butylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide (PubChem CID 10215461) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-tert-butylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
PubChem CID10215461
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(E)-3-(4-tert-butylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
SMILESCC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)NC(=O)CO3)cc1
InChIInChI=1S/C21H22N2O3/c1-21(2,3)15-7-4-14(5-8-15)6-11-19(24)22-16-9-10-18-17(12-16)23-20(25)13-26-18/h4-12H,13H2,1-3H3,(H,22,24)(H,23,25)/b11-6+
InChIKeyGHIZHELATIBLRU-IZZDOVSWSA-N
XLogP3.97
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-tert-butylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-tert-butylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide (CID 10215461) is (E)-3-(4-tert-butylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-tert-butylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-tert-butylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide is CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)NC(=O)CO3)cc1.
What is the InChIKey of (E)-3-(4-tert-butylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide?
The InChIKey is GHIZHELATIBLRU-IZZDOVSWSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-21(2,3)15-7-4-14(5-8-15)6-11-19(24)22-16-9-10-18-17(12-16)23-20(25)13-26-18/h4-12H,13H2,1-3H3,(H,22,24)(H,23,25)/b11-6+.
What are the key properties of (E)-3-(4-tert-butylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide?
(E)-3-(4-tert-butylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide has a molecular weight of 350.42 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-tert-butylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide is sourced from PubChem (CID 10215461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).