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

C22H24N2O4 — CID 137259777

IUPACN-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-(3-methoxyphenoxy)acetamide
SMILESCOc1cccc(OCC(=O)/N=C2\C=CC3C(=C2)NC(=O)C=C3C(C)(C)C)c1
InChIInChI=1S/C22H24N2O4/c1-22(2,3)18-12-20(25)24-19-10-14(8-9-17(18)19)23-21(26)13-28-16-7-5-6-15(11-16)27-4/h5-12,17H,13H2,1-4H3,(H,24,25)/b23-14+
InChIKeyNPENDSMOWQUCBP-OEAKJJBVSA-N
MW380.44 g/mol
LogP3.21
Rot. Bonds4

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

N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-(3-methoxyphenoxy)acetamide (PubChem CID 137259777) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-(3-methoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-(3-methoxyphenoxy)acetamide
PubChem CID137259777
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC NameN-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-(3-methoxyphenoxy)acetamide
SMILESCOc1cccc(OCC(=O)/N=C2\C=CC3C(=C2)NC(=O)C=C3C(C)(C)C)c1
InChIInChI=1S/C22H24N2O4/c1-22(2,3)18-12-20(25)24-19-10-14(8-9-17(18)19)23-21(26)13-28-16-7-5-6-15(11-16)27-4/h5-12,17H,13H2,1-4H3,(H,24,25)/b23-14+
InChIKeyNPENDSMOWQUCBP-OEAKJJBVSA-N
XLogP3.21
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.21
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 N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-(3-methoxyphenoxy)acetamide?
The IUPAC name of N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-(3-methoxyphenoxy)acetamide (CID 137259777) is N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-(3-methoxyphenoxy)acetamide.
What is the SMILES notation for N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-(3-methoxyphenoxy)acetamide?
The canonical SMILES for N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-(3-methoxyphenoxy)acetamide is COc1cccc(OCC(=O)/N=C2\C=CC3C(=C2)NC(=O)C=C3C(C)(C)C)c1.
What is the InChIKey of N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-(3-methoxyphenoxy)acetamide?
The InChIKey is NPENDSMOWQUCBP-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-22(2,3)18-12-20(25)24-19-10-14(8-9-17(18)19)23-21(26)13-28-16-7-5-6-15(11-16)27-4/h5-12,17H,13H2,1-4H3,(H,24,25)/b23-14+.
What are the key properties of N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-(3-methoxyphenoxy)acetamide?
N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-(3-methoxyphenoxy)acetamide has a molecular weight of 380.44 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-(3-methoxyphenoxy)acetamide is sourced from PubChem (CID 137259777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).