N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(3-methyl-4-nitrophenoxy)acetamide

C18H18N2O5 — CID 35338499

IUPACN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
SMILESCc1cc(OCC(=O)N[C@H]2CCOc3ccccc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O5/c1-12-10-13(6-7-16(12)20(22)23)25-11-18(21)19-15-8-9-24-17-5-3-2-4-14(15)17/h2-7,10,15H,8-9,11H2,1H3,(H,19,21)/t15-/m0/s1
InChIKeyWWNCJPPCDPWOPR-HNNXBMFYSA-N
MW342.35 g/mol
LogP2.92
Rot. Bonds5

About N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(3-methyl-4-nitrophenoxy)acetamide

N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(3-methyl-4-nitrophenoxy)acetamide (PubChem CID 35338499) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(3-methyl-4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
PubChem CID35338499
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC NameN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
SMILESCc1cc(OCC(=O)N[C@H]2CCOc3ccccc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O5/c1-12-10-13(6-7-16(12)20(22)23)25-11-18(21)19-15-8-9-24-17-5-3-2-4-14(15)17/h2-7,10,15H,8-9,11H2,1H3,(H,19,21)/t15-/m0/s1
InChIKeyWWNCJPPCDPWOPR-HNNXBMFYSA-N
XLogP2.92
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(3,4-dihydro-2H-chromen-4-yl)-2-(5-methyl-2-nitrophenoxy)acetamide
CID 46608472
N-(3,4-dihydro-2H-chromen-4-yl)-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 18193059
2-(3,4-dichlorophenoxy)-N-(3,4-dihydro-2H-chromen-4-yl)acetamide
CID 46828800
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 46684051
2-(3-acetylphenoxy)-N-(3,4-dihydro-2H-chromen-4-yl)acetamide
CID 17448836
N-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(dimethylsulfamoyl)phenoxy]acetamide
CID 46978872
2-(2-bromo-4-methylphenoxy)-N-(3,4-dihydro-2H-chromen-4-yl)acetamide
CID 18196743
N-(3,4-dihydro-2H-chromen-4-yl)-2-[(2-phenoxyacetyl)amino]acetamide
CID 47008000
2-(3-methyl-4-nitrophenoxy)acetohydrazide
CID 2063569
2-(3-methoxy-4-nitrophenoxy)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 48846540
N-tert-butyl-2-(3-methyl-4-nitrophenoxy)acetamide
CID 1406792
2-(3-methyl-4-nitrophenoxy)-1-(oxolan-3-yl)ethanone
CID 113442118

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(3-methyl-4-nitrophenoxy)acetamide?
The IUPAC name of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(3-methyl-4-nitrophenoxy)acetamide (CID 35338499) is N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(3-methyl-4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(3-methyl-4-nitrophenoxy)acetamide?
The canonical SMILES for N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(3-methyl-4-nitrophenoxy)acetamide is Cc1cc(OCC(=O)N[C@H]2CCOc3ccccc32)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(3-methyl-4-nitrophenoxy)acetamide?
The InChIKey is WWNCJPPCDPWOPR-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-12-10-13(6-7-16(12)20(22)23)25-11-18(21)19-15-8-9-24-17-5-3-2-4-14(15)17/h2-7,10,15H,8-9,11H2,1H3,(H,19,21)/t15-/m0/s1.
What are the key properties of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(3-methyl-4-nitrophenoxy)acetamide?
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(3-methyl-4-nitrophenoxy)acetamide has a molecular weight of 342.35 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(3-methyl-4-nitrophenoxy)acetamide is sourced from PubChem (CID 35338499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).