(2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(3-nitrophenoxy)propanamide

C17H16Cl2N2O4 — CID 7865460

IUPAC(2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(3-nitrophenoxy)propanamide
SMILESC[C@H](Oc1cccc([N+](=O)[O-])c1)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H16Cl2N2O4/c1-10(15-7-6-12(18)8-16(15)19)20-17(22)11(2)25-14-5-3-4-13(9-14)21(23)24/h3-11H,1-2H3,(H,20,22)/t10-,11+/m1/s1
InChIKeyPRVJJACBIPATNN-MNOVXSKESA-N
MW383.23 g/mol
LogP4.55
Rot. Bonds6

About (2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(3-nitrophenoxy)propanamide

(2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(3-nitrophenoxy)propanamide (PubChem CID 7865460) has the molecular formula C17H16Cl2N2O4 and a molecular weight of 383.23 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(3-nitrophenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(3-nitrophenoxy)propanamide
PubChem CID7865460
Molecular FormulaC17H16Cl2N2O4
Molecular Weight383.23 g/mol
Exact Mass382.05
IUPAC Name(2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(3-nitrophenoxy)propanamide
SMILESC[C@H](Oc1cccc([N+](=O)[O-])c1)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H16Cl2N2O4/c1-10(15-7-6-12(18)8-16(15)19)20-17(22)11(2)25-14-5-3-4-13(9-14)21(23)24/h3-11H,1-2H3,(H,20,22)/t10-,11+/m1/s1
InChIKeyPRVJJACBIPATNN-MNOVXSKESA-N
XLogP4.55
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.23
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7476731
(2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 7931915
2-(3-acetylphenoxy)-N-[1-(2,4-dichlorophenyl)ethyl]propanamide
CID 55326168
(2R)-N-(2,5-dichlorophenyl)-2-(3-nitrophenoxy)propanamide
CID 7865200
N-[1-(2,4-dichlorophenyl)ethyl]-3-nitrobenzamide
CID 4793684
[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 41320066
(2R)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(4-methoxyphenoxy)propanamide
CID 7865722
(2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(2-fluorophenoxy)propanamide
CID 7501082
(2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(2-methoxyphenoxy)propanamide
CID 7834441
(2R)-N-[(Z)-(4-chlorophenyl)methylideneamino]-2-(3-nitrophenoxy)propanamide
CID 92644710
(2S)-2-(2-cyanophenoxy)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide
CID 7382543
[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454967

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(3-nitrophenoxy)propanamide?
The IUPAC name of (2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(3-nitrophenoxy)propanamide (CID 7865460) is (2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(3-nitrophenoxy)propanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(3-nitrophenoxy)propanamide?
The canonical SMILES for (2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(3-nitrophenoxy)propanamide is C[C@H](Oc1cccc([N+](=O)[O-])c1)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl.
What is the InChIKey of (2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(3-nitrophenoxy)propanamide?
The InChIKey is PRVJJACBIPATNN-MNOVXSKESA-N. The full InChI is InChI=1S/C17H16Cl2N2O4/c1-10(15-7-6-12(18)8-16(15)19)20-17(22)11(2)25-14-5-3-4-13(9-14)21(23)24/h3-11H,1-2H3,(H,20,22)/t10-,11+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(3-nitrophenoxy)propanamide?
(2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(3-nitrophenoxy)propanamide has a molecular weight of 383.23 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(3-nitrophenoxy)propanamide is sourced from PubChem (CID 7865460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).