2-(4-formyl-2-nitrophenoxy)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

C21H22N2O5 — CID 8951264

IUPAC2-(4-formyl-2-nitrophenoxy)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
SMILESC[C@H](NC(=O)COc1ccc(C=O)cc1[N+](=O)[O-])c1ccc2c(c1)CCCC2
InChIInChI=1S/C21H22N2O5/c1-14(17-8-7-16-4-2-3-5-18(16)11-17)22-21(25)13-28-20-9-6-15(12-24)10-19(20)23(26)27/h6-12,14H,2-5,13H2,1H3,(H,22,25)/t14-/m0/s1
InChIKeyLCAZMLKFMQCDMQ-AWEZNQCLSA-N
MW382.42 g/mol
LogP3.54
Rot. Bonds7

About 2-(4-formyl-2-nitrophenoxy)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

2-(4-formyl-2-nitrophenoxy)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide (PubChem CID 8951264) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 2-(4-formyl-2-nitrophenoxy)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-formyl-2-nitrophenoxy)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
PubChem CID8951264
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name2-(4-formyl-2-nitrophenoxy)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
SMILESC[C@H](NC(=O)COc1ccc(C=O)cc1[N+](=O)[O-])c1ccc2c(c1)CCCC2
InChIInChI=1S/C21H22N2O5/c1-14(17-8-7-16-4-2-3-5-18(16)11-17)22-21(25)13-28-20-9-6-15(12-24)10-19(20)23(26)27/h6-12,14H,2-5,13H2,1H3,(H,22,25)/t14-/m0/s1
InChIKeyLCAZMLKFMQCDMQ-AWEZNQCLSA-N
XLogP3.54
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-formyl-4-nitrophenoxy)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 8951884
N-[(1R)-1-cyclopropylethyl]-2-(4-formyl-2-nitrophenoxy)acetamide
CID 8640967
N-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-2-(4-formyl-2-nitrophenoxy)acetamide
CID 8641009
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-formyl-2-nitrophenoxy)acetamide
CID 8640953
[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 4-formylbenzoate
CID 8867330
2-(2-fluorophenoxy)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 9395568
2-(2-nitrophenyl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 26419609
[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 5-nitrofuran-2-carboxylate
CID 8859886
2-(2,4-dichlorophenoxy)-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]acetamide
CID 133191858
2-(4-formyl-2-nitrophenoxy)acetamide
CID 43082663
2-(4-bromophenoxy)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 133190690
2-(4-tert-butylphenoxy)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 133190699

Frequently Asked Questions

What is the IUPAC name of 2-(4-formyl-2-nitrophenoxy)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
The IUPAC name of 2-(4-formyl-2-nitrophenoxy)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide (CID 8951264) is 2-(4-formyl-2-nitrophenoxy)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-(4-formyl-2-nitrophenoxy)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
The canonical SMILES for 2-(4-formyl-2-nitrophenoxy)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide is C[C@H](NC(=O)COc1ccc(C=O)cc1[N+](=O)[O-])c1ccc2c(c1)CCCC2.
What is the InChIKey of 2-(4-formyl-2-nitrophenoxy)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
The InChIKey is LCAZMLKFMQCDMQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-14(17-8-7-16-4-2-3-5-18(16)11-17)22-21(25)13-28-20-9-6-15(12-24)10-19(20)23(26)27/h6-12,14H,2-5,13H2,1H3,(H,22,25)/t14-/m0/s1.
What are the key properties of 2-(4-formyl-2-nitrophenoxy)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
2-(4-formyl-2-nitrophenoxy)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide has a molecular weight of 382.42 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-formyl-2-nitrophenoxy)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide is sourced from PubChem (CID 8951264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).