N-(4-methoxy-2-nitrophenyl)-2-[[3-(4-methylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetamide

C25H26N2O8 — CID 78295664

IUPACN-(4-methoxy-2-nitrophenyl)-2-[[3-(4-methylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetamide
SMILESCOc1ccc(NC(=O)COC2CCC3C(=O)C(Oc4ccc(C)cc4)=COC3C2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H26N2O8/c1-15-3-5-16(6-4-15)35-23-13-34-22-12-18(7-9-19(22)25(23)29)33-14-24(28)26-20-10-8-17(32-2)11-21(20)27(30)31/h3-6,8,10-11,13,18-19,22H,7,9,12,14H2,1-2H3,(H,26,28)
InChIKeySCZLYDLFNCMHQI-UHFFFAOYSA-N
MW482.49 g/mol
LogP3.92
Rot. Bonds8

About N-(4-methoxy-2-nitrophenyl)-2-[[3-(4-methylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetamide

N-(4-methoxy-2-nitrophenyl)-2-[[3-(4-methylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetamide (PubChem CID 78295664) has the molecular formula C25H26N2O8 and a molecular weight of 482.49 g/mol. Its IUPAC name is N-(4-methoxy-2-nitrophenyl)-2-[[3-(4-methylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetamide.

Molecular Properties

Compound NameN-(4-methoxy-2-nitrophenyl)-2-[[3-(4-methylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetamide
PubChem CID78295664
Molecular FormulaC25H26N2O8
Molecular Weight482.49 g/mol
Exact Mass482.17
IUPAC NameN-(4-methoxy-2-nitrophenyl)-2-[[3-(4-methylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetamide
SMILESCOc1ccc(NC(=O)COC2CCC3C(=O)C(Oc4ccc(C)cc4)=COC3C2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H26N2O8/c1-15-3-5-16(6-4-15)35-23-13-34-22-12-18(7-9-19(22)25(23)29)33-14-24(28)26-20-10-8-17(32-2)11-21(20)27(30)31/h3-6,8,10-11,13,18-19,22H,7,9,12,14H2,1-2H3,(H,26,28)
InChIKeySCZLYDLFNCMHQI-UHFFFAOYSA-N
XLogP3.92
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3,5-dimethylphenoxy)phenoxy]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 18870453
N-(4-methoxy-2-nitrophenyl)-4-(4-methylphenyl)-4-oxobutanamide
CID 108807672
[3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methoxybenzoate
CID 78236563
2-[[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 8729454
2-[cyclohexyl(methyl)amino]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 4879335
N-(4-methoxy-2-nitrophenyl)-2-nitrosoacetamide
CID 90848222
N-(4-methoxy-2-nitrophenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide
CID 8827015
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 25412159
N-(4-methoxy-2-nitrophenyl)-2-[(5S)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135725332
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7568555
3-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]sulfanyl-N-(4-methoxy-2-nitrophenyl)propanamide
CID 5142693
2-(2,6-dimethylphenoxy)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 19170502

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-2-nitrophenyl)-2-[[3-(4-methylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetamide?
The IUPAC name of N-(4-methoxy-2-nitrophenyl)-2-[[3-(4-methylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetamide (CID 78295664) is N-(4-methoxy-2-nitrophenyl)-2-[[3-(4-methylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetamide.
What is the SMILES notation for N-(4-methoxy-2-nitrophenyl)-2-[[3-(4-methylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetamide?
The canonical SMILES for N-(4-methoxy-2-nitrophenyl)-2-[[3-(4-methylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetamide is COc1ccc(NC(=O)COC2CCC3C(=O)C(Oc4ccc(C)cc4)=COC3C2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-methoxy-2-nitrophenyl)-2-[[3-(4-methylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetamide?
The InChIKey is SCZLYDLFNCMHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O8/c1-15-3-5-16(6-4-15)35-23-13-34-22-12-18(7-9-19(22)25(23)29)33-14-24(28)26-20-10-8-17(32-2)11-21(20)27(30)31/h3-6,8,10-11,13,18-19,22H,7,9,12,14H2,1-2H3,(H,26,28).
What are the key properties of N-(4-methoxy-2-nitrophenyl)-2-[[3-(4-methylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetamide?
N-(4-methoxy-2-nitrophenyl)-2-[[3-(4-methylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetamide has a molecular weight of 482.49 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-2-nitrophenyl)-2-[[3-(4-methylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetamide is sourced from PubChem (CID 78295664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).