2-(3-methoxyphenoxy)-N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)acetamide

C21H22N2O4 — CID 137260039

IUPAC2-(3-methoxyphenoxy)-N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)acetamide
SMILESCOc1cccc(OCC(=O)/N=C2\C=CC3C(=C2)NC(=O)C=C3C(C)C)c1
InChIInChI=1S/C21H22N2O4/c1-13(2)18-11-20(24)23-19-9-14(7-8-17(18)19)22-21(25)12-27-16-6-4-5-15(10-16)26-3/h4-11,13,17H,12H2,1-3H3,(H,23,24)/b22-14+
InChIKeyDMBSHXAAAXRBQG-HYARGMPZSA-N
MW366.42 g/mol
LogP2.82
Rot. Bonds5

About 2-(3-methoxyphenoxy)-N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)acetamide

2-(3-methoxyphenoxy)-N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)acetamide (PubChem CID 137260039) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-(3-methoxyphenoxy)-N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)acetamide.

Molecular Properties

Compound Name2-(3-methoxyphenoxy)-N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)acetamide
PubChem CID137260039
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name2-(3-methoxyphenoxy)-N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)acetamide
SMILESCOc1cccc(OCC(=O)/N=C2\C=CC3C(=C2)NC(=O)C=C3C(C)C)c1
InChIInChI=1S/C21H22N2O4/c1-13(2)18-11-20(24)23-19-9-14(7-8-17(18)19)22-21(25)12-27-16-6-4-5-15(10-16)26-3/h4-11,13,17H,12H2,1-3H3,(H,23,24)/b22-14+
InChIKeyDMBSHXAAAXRBQG-HYARGMPZSA-N
XLogP2.82
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenoxy)-N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)acetamide?
The IUPAC name of 2-(3-methoxyphenoxy)-N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)acetamide (CID 137260039) is 2-(3-methoxyphenoxy)-N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)acetamide.
What is the SMILES notation for 2-(3-methoxyphenoxy)-N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)acetamide?
The canonical SMILES for 2-(3-methoxyphenoxy)-N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)acetamide is COc1cccc(OCC(=O)/N=C2\C=CC3C(=C2)NC(=O)C=C3C(C)C)c1.
What is the InChIKey of 2-(3-methoxyphenoxy)-N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)acetamide?
The InChIKey is DMBSHXAAAXRBQG-HYARGMPZSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-13(2)18-11-20(24)23-19-9-14(7-8-17(18)19)22-21(25)12-27-16-6-4-5-15(10-16)26-3/h4-11,13,17H,12H2,1-3H3,(H,23,24)/b22-14+.
What are the key properties of 2-(3-methoxyphenoxy)-N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)acetamide?
2-(3-methoxyphenoxy)-N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)acetamide has a molecular weight of 366.42 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenoxy)-N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)acetamide is sourced from PubChem (CID 137260039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).