(2S)-2-(2-chloro-4-nitrophenoxy)-N-(3,4-dimethoxyphenyl)propanamide

C17H17ClN2O6 — CID 8956878

IUPAC(2S)-2-(2-chloro-4-nitrophenoxy)-N-(3,4-dimethoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)[C@H](C)Oc2ccc([N+](=O)[O-])cc2Cl)cc1OC
InChIInChI=1S/C17H17ClN2O6/c1-10(26-14-7-5-12(20(22)23)9-13(14)18)17(21)19-11-4-6-15(24-2)16(8-11)25-3/h4-10H,1-3H3,(H,19,21)/t10-/m0/s1
InChIKeyAJRCYDVWOYGUGU-JTQLQIEISA-N
MW380.78 g/mol
LogP3.67
Rot. Bonds7

About (2S)-2-(2-chloro-4-nitrophenoxy)-N-(3,4-dimethoxyphenyl)propanamide

(2S)-2-(2-chloro-4-nitrophenoxy)-N-(3,4-dimethoxyphenyl)propanamide (PubChem CID 8956878) has the molecular formula C17H17ClN2O6 and a molecular weight of 380.78 g/mol. Its IUPAC name is (2S)-2-(2-chloro-4-nitrophenoxy)-N-(3,4-dimethoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(2-chloro-4-nitrophenoxy)-N-(3,4-dimethoxyphenyl)propanamide
PubChem CID8956878
Molecular FormulaC17H17ClN2O6
Molecular Weight380.78 g/mol
Exact Mass380.08
IUPAC Name(2S)-2-(2-chloro-4-nitrophenoxy)-N-(3,4-dimethoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)[C@H](C)Oc2ccc([N+](=O)[O-])cc2Cl)cc1OC
InChIInChI=1S/C17H17ClN2O6/c1-10(26-14-7-5-12(20(22)23)9-13(14)18)17(21)19-11-4-6-15(24-2)16(8-11)25-3/h4-10H,1-3H3,(H,19,21)/t10-/m0/s1
InChIKeyAJRCYDVWOYGUGU-JTQLQIEISA-N
XLogP3.67
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.78
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(2S)-N-(3-chloro-4-methoxyphenyl)-2-(2-chloro-4-nitrophenoxy)propanamide
CID 8956892
(2S)-N-(3-chloro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 8947242
(2R)-2-(2-chloro-4-nitrophenoxy)-N-(4-propan-2-ylphenyl)propanamide
CID 7865944
(2R)-N-(3-chloro-4-methoxyphenyl)-2-(2-formyl-4-nitrophenoxy)propanamide
CID 8733327
(2S)-2-(2-methoxy-5-nitrophenoxy)-N-(4-methoxyphenyl)propanamide
CID 8947121
(2R)-N-(4-bromophenyl)-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 7931785
2-(2-chloro-4-nitrophenoxy)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 18281666
(2S)-2-(2-chloro-4-nitrophenoxy)-N-[4-(difluoromethylsulfanyl)phenyl]propanamide
CID 8956824
(2S)-N-(2-methoxy-5-nitrophenyl)-2-(2,4,5-trichlorophenoxy)propanamide
CID 2564228
(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
(2S)-N-(2-chlorophenyl)-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 8947062

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chloro-4-nitrophenoxy)-N-(3,4-dimethoxyphenyl)propanamide?
The IUPAC name of (2S)-2-(2-chloro-4-nitrophenoxy)-N-(3,4-dimethoxyphenyl)propanamide (CID 8956878) is (2S)-2-(2-chloro-4-nitrophenoxy)-N-(3,4-dimethoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-(2-chloro-4-nitrophenoxy)-N-(3,4-dimethoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-(2-chloro-4-nitrophenoxy)-N-(3,4-dimethoxyphenyl)propanamide is COc1ccc(NC(=O)[C@H](C)Oc2ccc([N+](=O)[O-])cc2Cl)cc1OC.
What is the InChIKey of (2S)-2-(2-chloro-4-nitrophenoxy)-N-(3,4-dimethoxyphenyl)propanamide?
The InChIKey is AJRCYDVWOYGUGU-JTQLQIEISA-N. The full InChI is InChI=1S/C17H17ClN2O6/c1-10(26-14-7-5-12(20(22)23)9-13(14)18)17(21)19-11-4-6-15(24-2)16(8-11)25-3/h4-10H,1-3H3,(H,19,21)/t10-/m0/s1.
What are the key properties of (2S)-2-(2-chloro-4-nitrophenoxy)-N-(3,4-dimethoxyphenyl)propanamide?
(2S)-2-(2-chloro-4-nitrophenoxy)-N-(3,4-dimethoxyphenyl)propanamide has a molecular weight of 380.78 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chloro-4-nitrophenoxy)-N-(3,4-dimethoxyphenyl)propanamide is sourced from PubChem (CID 8956878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).