2-(3-methoxyphenoxy)-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)acetamide

C22H22N2O4 — CID 137260539

IUPAC2-(3-methoxyphenoxy)-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)acetamide
SMILESCOc1cccc(OCC(=O)/N=C2\C=CC3C(=C2)NC(=O)C2=C3CCCC2)c1
InChIInChI=1S/C22H22N2O4/c1-27-15-5-4-6-16(12-15)28-13-21(25)23-14-9-10-18-17-7-2-3-8-19(17)22(26)24-20(18)11-14/h4-6,9-12,18H,2-3,7-8,13H2,1H3,(H,24,26)/b23-14+
InChIKeyHGKOBYQATFUFNE-OEAKJJBVSA-N
MW378.43 g/mol
LogP3.11
Rot. Bonds4

About 2-(3-methoxyphenoxy)-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)acetamide

2-(3-methoxyphenoxy)-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)acetamide (PubChem CID 137260539) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-(3-methoxyphenoxy)-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)acetamide.

Molecular Properties

Compound Name2-(3-methoxyphenoxy)-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)acetamide
PubChem CID137260539
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name2-(3-methoxyphenoxy)-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)acetamide
SMILESCOc1cccc(OCC(=O)/N=C2\C=CC3C(=C2)NC(=O)C2=C3CCCC2)c1
InChIInChI=1S/C22H22N2O4/c1-27-15-5-4-6-16(12-15)28-13-21(25)23-14-9-10-18-17-7-2-3-8-19(17)22(26)24-20(18)11-14/h4-6,9-12,18H,2-3,7-8,13H2,1H3,(H,24,26)/b23-14+
InChIKeyHGKOBYQATFUFNE-OEAKJJBVSA-N
XLogP3.11
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-phenoxypropanamide
CID 137259224
2-(3-methoxyphenoxy)-N-(4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)acetamide
CID 137259227
2-(4-ethoxyphenoxy)-N-(3-ethyl-4-methyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)acetamide
CID 137259422
N-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-phenoxypropanamide
CID 137259570
N-(3,4-dimethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-(3-methoxyphenoxy)acetamide
CID 137259573
N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-phenoxypropanamide
CID 137259774
N-(4-tert-butyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)-2-(3-methoxyphenoxy)acetamide
CID 137259777
N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)-2-phenoxypropanamide
CID 137260036
2-(3-methoxyphenoxy)-N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)acetamide
CID 137260039
2-(4-methoxyphenoxy)-N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)acetamide
CID 137260040
2-(4-ethoxyphenoxy)-N-(2-oxo-4-propan-2-yl-1,4a-dihydroquinolin-7-ylidene)acetamide
CID 137260041
2-(4-ethoxyphenoxy)-N-(4-ethyl-2-oxo-1,4a-dihydroquinolin-7-ylidene)acetamide
CID 137260175

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenoxy)-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)acetamide?
The IUPAC name of 2-(3-methoxyphenoxy)-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)acetamide (CID 137260539) is 2-(3-methoxyphenoxy)-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)acetamide.
What is the SMILES notation for 2-(3-methoxyphenoxy)-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)acetamide?
The canonical SMILES for 2-(3-methoxyphenoxy)-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)acetamide is COc1cccc(OCC(=O)/N=C2\C=CC3C(=C2)NC(=O)C2=C3CCCC2)c1.
What is the InChIKey of 2-(3-methoxyphenoxy)-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)acetamide?
The InChIKey is HGKOBYQATFUFNE-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-27-15-5-4-6-16(12-15)28-13-21(25)23-14-9-10-18-17-7-2-3-8-19(17)22(26)24-20(18)11-14/h4-6,9-12,18H,2-3,7-8,13H2,1H3,(H,24,26)/b23-14+.
What are the key properties of 2-(3-methoxyphenoxy)-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)acetamide?
2-(3-methoxyphenoxy)-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)acetamide has a molecular weight of 378.43 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenoxy)-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)acetamide is sourced from PubChem (CID 137260539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).