(2S)-N-(2-methoxy-5-nitrophenyl)-2-(2,4,5-trichlorophenoxy)propanamide

C16H13Cl3N2O5 — CID 2564228

IUPAC(2S)-N-(2-methoxy-5-nitrophenyl)-2-(2,4,5-trichlorophenoxy)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C16H13Cl3N2O5/c1-8(26-15-7-11(18)10(17)6-12(15)19)16(22)20-13-5-9(21(23)24)3-4-14(13)25-2/h3-8H,1-2H3,(H,20,22)/t8-/m0/s1
InChIKeyYDWUJBCULOCUKD-QMMMGPOBSA-N
MW419.65 g/mol
LogP4.97
Rot. Bonds6

About (2S)-N-(2-methoxy-5-nitrophenyl)-2-(2,4,5-trichlorophenoxy)propanamide

(2S)-N-(2-methoxy-5-nitrophenyl)-2-(2,4,5-trichlorophenoxy)propanamide (PubChem CID 2564228) has the molecular formula C16H13Cl3N2O5 and a molecular weight of 419.65 g/mol. Its IUPAC name is (2S)-N-(2-methoxy-5-nitrophenyl)-2-(2,4,5-trichlorophenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-(2-methoxy-5-nitrophenyl)-2-(2,4,5-trichlorophenoxy)propanamide
PubChem CID2564228
Molecular FormulaC16H13Cl3N2O5
Molecular Weight419.65 g/mol
Exact Mass417.99
IUPAC Name(2S)-N-(2-methoxy-5-nitrophenyl)-2-(2,4,5-trichlorophenoxy)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C16H13Cl3N2O5/c1-8(26-15-7-11(18)10(17)6-12(15)19)16(22)20-13-5-9(21(23)24)3-4-14(13)25-2/h3-8H,1-2H3,(H,20,22)/t8-/m0/s1
InChIKeyYDWUJBCULOCUKD-QMMMGPOBSA-N
XLogP4.97
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.65
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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

(2R)-N-(2-methoxy-5-nitrophenyl)-2-(2,4,5-trichlorophenoxy)propanamide
CID 2564232
(2S)-2-(2-chlorophenoxy)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2707147
(2R)-N-(2-methoxy-5-nitrophenyl)-2-(2-nitrophenoxy)propanamide
CID 7819024
N-(2,5-dimethoxyphenyl)-2-(2,4,5-trichlorophenoxy)propanamide
CID 5013709
2-(2,4-dichlorophenoxy)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]propanamide
CID 5185381
(2S)-N-(2-chlorophenyl)-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 8947062
(2R)-2-(3,4-dichlorophenoxy)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 8580012
N-(2-methoxy-5-nitrophenyl)-2-(2-propan-2-ylphenoxy)propanamide
CID 43875640
(2S)-N-(3-chloro-4-methoxyphenyl)-2-(2-chloro-4-nitrophenoxy)propanamide
CID 8956892
(2R)-2-(2-cyanophenoxy)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2565716
(2S)-N-(3-chloro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 8947242
(2R)-N-(5-chloro-2-methoxyphenyl)-2-(4-nitrophenoxy)propanamide
CID 2632230

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-methoxy-5-nitrophenyl)-2-(2,4,5-trichlorophenoxy)propanamide?
The IUPAC name of (2S)-N-(2-methoxy-5-nitrophenyl)-2-(2,4,5-trichlorophenoxy)propanamide (CID 2564228) is (2S)-N-(2-methoxy-5-nitrophenyl)-2-(2,4,5-trichlorophenoxy)propanamide.
What is the SMILES notation for (2S)-N-(2-methoxy-5-nitrophenyl)-2-(2,4,5-trichlorophenoxy)propanamide?
The canonical SMILES for (2S)-N-(2-methoxy-5-nitrophenyl)-2-(2,4,5-trichlorophenoxy)propanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Oc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of (2S)-N-(2-methoxy-5-nitrophenyl)-2-(2,4,5-trichlorophenoxy)propanamide?
The InChIKey is YDWUJBCULOCUKD-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H13Cl3N2O5/c1-8(26-15-7-11(18)10(17)6-12(15)19)16(22)20-13-5-9(21(23)24)3-4-14(13)25-2/h3-8H,1-2H3,(H,20,22)/t8-/m0/s1.
What are the key properties of (2S)-N-(2-methoxy-5-nitrophenyl)-2-(2,4,5-trichlorophenoxy)propanamide?
(2S)-N-(2-methoxy-5-nitrophenyl)-2-(2,4,5-trichlorophenoxy)propanamide has a molecular weight of 419.65 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-methoxy-5-nitrophenyl)-2-(2,4,5-trichlorophenoxy)propanamide is sourced from PubChem (CID 2564228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).