2-(2,4-dichlorophenoxy)-N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide

C17H15Cl2N3O6 — CID 5003322

IUPAC2-(2,4-dichlorophenoxy)-N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide
SMILESCOc1cc(C=NNC(=O)C(C)Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H15Cl2N3O6/c1-9(28-14-4-3-11(18)7-12(14)19)17(24)21-20-8-10-5-13(22(25)26)16(23)15(6-10)27-2/h3-9,23H,1-2H3,(H,21,24)
InChIKeyYALDTOIQTNGTJP-UHFFFAOYSA-N
MW428.23 g/mol
LogP3.53
Rot. Bonds7

About 2-(2,4-dichlorophenoxy)-N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide

2-(2,4-dichlorophenoxy)-N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide (PubChem CID 5003322) has the molecular formula C17H15Cl2N3O6 and a molecular weight of 428.23 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide
PubChem CID5003322
Molecular FormulaC17H15Cl2N3O6
Molecular Weight428.23 g/mol
Exact Mass427.03
IUPAC Name2-(2,4-dichlorophenoxy)-N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide
SMILESCOc1cc(C=NNC(=O)C(C)Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H15Cl2N3O6/c1-9(28-14-4-3-11(18)7-12(14)19)17(24)21-20-8-10-5-13(22(25)26)16(23)15(6-10)27-2/h3-9,23H,1-2H3,(H,21,24)
InChIKeyYALDTOIQTNGTJP-UHFFFAOYSA-N
XLogP3.53
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.23
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_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

(2S)-2-(2,4-dichlorophenoxy)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide
CID 41009806
(2R)-2-(2,4-dichlorophenoxy)-N-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanamide
CID 988326
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide
CID 136754590
(2S)-2-(2,4-dichlorophenoxy)-N-[(Z)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]propanamide
CID 25301252
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-2-(2,4-dichlorophenoxy)propanamide
CID 5097247
(2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pentanamide
CID 126024856
ethyl 2-[4-[[2-(2,4-dichlorophenoxy)propanoylhydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 3302228
N'-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-propan-2-yloxamide
CID 135813833
(2R)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide
CID 135955331
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-methylpropanamide
CID 94833655
4-[(Z)-[(3-chlorophenyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol
CID 135593942
4-[[(3-chlorophenyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol
CID 4965646

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide (CID 5003322) is 2-(2,4-dichlorophenoxy)-N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide is COc1cc(C=NNC(=O)C(C)Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide?
The InChIKey is YALDTOIQTNGTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O6/c1-9(28-14-4-3-11(18)7-12(14)19)17(24)21-20-8-10-5-13(22(25)26)16(23)15(6-10)27-2/h3-9,23H,1-2H3,(H,21,24).
What are the key properties of 2-(2,4-dichlorophenoxy)-N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide?
2-(2,4-dichlorophenoxy)-N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide has a molecular weight of 428.23 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide is sourced from PubChem (CID 5003322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).