3-[4-(3,5-dinitrophenoxy)phenyl]-N-(oxolan-2-ylmethyl)propanamide

C20H21N3O7 — CID 2861082

IUPAC3-[4-(3,5-dinitrophenoxy)phenyl]-N-(oxolan-2-ylmethyl)propanamide
SMILESO=C(CCc1ccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)NCC1CCCO1
InChIInChI=1S/C20H21N3O7/c24-20(21-13-18-2-1-9-29-18)8-5-14-3-6-17(7-4-14)30-19-11-15(22(25)26)10-16(12-19)23(27)28/h3-4,6-7,10-12,18H,1-2,5,8-9,13H2,(H,21,24)
InChIKeyZDSPXSAWYHYABC-UHFFFAOYSA-N
MW415.40 g/mol
LogP3.52
Rot. Bonds9

About 3-[4-(3,5-dinitrophenoxy)phenyl]-N-(oxolan-2-ylmethyl)propanamide

3-[4-(3,5-dinitrophenoxy)phenyl]-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 2861082) has the molecular formula C20H21N3O7 and a molecular weight of 415.40 g/mol. Its IUPAC name is 3-[4-(3,5-dinitrophenoxy)phenyl]-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[4-(3,5-dinitrophenoxy)phenyl]-N-(oxolan-2-ylmethyl)propanamide
PubChem CID2861082
Molecular FormulaC20H21N3O7
Molecular Weight415.40 g/mol
Exact Mass415.14
IUPAC Name3-[4-(3,5-dinitrophenoxy)phenyl]-N-(oxolan-2-ylmethyl)propanamide
SMILESO=C(CCc1ccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)NCC1CCCO1
InChIInChI=1S/C20H21N3O7/c24-20(21-13-18-2-1-9-29-18)8-5-14-3-6-17(7-4-14)30-19-11-15(22(25)26)10-16(12-19)23(27)28/h3-4,6-7,10-12,18H,1-2,5,8-9,13H2,(H,21,24)
InChIKeyZDSPXSAWYHYABC-UHFFFAOYSA-N
XLogP3.52
TPSA133.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-nitrophenyl)methylsulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7334040
3-(3,4-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 30392326
2-(2-chloro-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)acetamide
CID 4780067
4-(2-chloro-4-nitrophenoxy)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1303423
3-(3-chlorophenyl)-N-(oxolan-2-ylmethyl)propanamide
CID 19237283
3-(3-methylphenyl)-N-(oxolan-2-ylmethyl)propanamide
CID 110755294
(2S)-2-(4-nitrophenoxy)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 7354724
3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 966750
N'-[[(2S)-oxolan-2-yl]methyl]-N-(2-phenylethyl)butanediamide
CID 7303399
3,5-dinitro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
CID 4630225
2-(2-nitrophenoxy)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 717198
N-[[(2R)-oxolan-2-yl]methyl]-3-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]propanamide
CID 1007008

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-dinitrophenoxy)phenyl]-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of 3-[4-(3,5-dinitrophenoxy)phenyl]-N-(oxolan-2-ylmethyl)propanamide (CID 2861082) is 3-[4-(3,5-dinitrophenoxy)phenyl]-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for 3-[4-(3,5-dinitrophenoxy)phenyl]-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for 3-[4-(3,5-dinitrophenoxy)phenyl]-N-(oxolan-2-ylmethyl)propanamide is O=C(CCc1ccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)NCC1CCCO1.
What is the InChIKey of 3-[4-(3,5-dinitrophenoxy)phenyl]-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is ZDSPXSAWYHYABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O7/c24-20(21-13-18-2-1-9-29-18)8-5-14-3-6-17(7-4-14)30-19-11-15(22(25)26)10-16(12-19)23(27)28/h3-4,6-7,10-12,18H,1-2,5,8-9,13H2,(H,21,24).
What are the key properties of 3-[4-(3,5-dinitrophenoxy)phenyl]-N-(oxolan-2-ylmethyl)propanamide?
3-[4-(3,5-dinitrophenoxy)phenyl]-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 415.40 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-dinitrophenoxy)phenyl]-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 2861082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).