2-(4-chloro-3,5-dimethylphenoxy)-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanamide

C18H18ClN3O5 — CID 135805022

IUPAC2-(4-chloro-3,5-dimethylphenoxy)-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanamide
SMILESCc1cc(OC(C)C(=O)N/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc(C)c1Cl
InChIInChI=1S/C18H18ClN3O5/c1-10-6-14(7-11(2)17(10)19)27-12(3)18(24)21-20-9-13-4-5-16(23)15(8-13)22(25)26/h4-9,12,23H,1-3H3,(H,21,24)/b20-9+
InChIKeyDOJCWWYGAJQCRF-AWQFTUOYSA-N
MW391.81 g/mol
LogP3.49
Rot. Bonds6

About 2-(4-chloro-3,5-dimethylphenoxy)-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanamide

2-(4-chloro-3,5-dimethylphenoxy)-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanamide (PubChem CID 135805022) has the molecular formula C18H18ClN3O5 and a molecular weight of 391.81 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylphenoxy)-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylphenoxy)-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanamide
PubChem CID135805022
Molecular FormulaC18H18ClN3O5
Molecular Weight391.81 g/mol
Exact Mass391.09
IUPAC Name2-(4-chloro-3,5-dimethylphenoxy)-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanamide
SMILESCc1cc(OC(C)C(=O)N/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc(C)c1Cl
InChIInChI=1S/C18H18ClN3O5/c1-10-6-14(7-11(2)17(10)19)27-12(3)18(24)21-20-9-13-4-5-16(23)15(8-13)22(25)26/h4-9,12,23H,1-3H3,(H,21,24)/b20-9+
InChIKeyDOJCWWYGAJQCRF-AWQFTUOYSA-N
XLogP3.49
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.81
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-naphthalen-2-yloxypropanamide
CID 4939956
2-ethyl-N,N'-bis[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanediamide
CID 136803489
N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzamide
CID 135577282
N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide
CID 5061893
methyl N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]carbamate
CID 135730415
N-[(4-butoxy-3-methoxyphenyl)methylideneamino]-2-(4-chloro-3,5-dimethylphenoxy)propanamide
CID 19170281
(2R)-2-(2-bromo-4-methylphenoxy)-N-[(4-chloro-3-nitrophenyl)methylideneamino]propanamide
CID 1183451
2-(2-bromo-4-methylphenoxy)-N-[(4-chloro-3-nitrophenyl)methylideneamino]propanamide
CID 2789100
4-chloro-N-[1-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 135679567
N-(3-chloro-4-methylphenyl)-N'-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]oxamide
CID 135813949
(2R)-N-[(Z)-(4-chlorophenyl)methylideneamino]-2-(3-nitrophenoxy)propanamide
CID 92644710
N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2,2-diphenylacetamide
CID 137156037

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanamide?
The IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanamide (CID 135805022) is 2-(4-chloro-3,5-dimethylphenoxy)-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanamide.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylphenoxy)-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanamide?
The canonical SMILES for 2-(4-chloro-3,5-dimethylphenoxy)-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanamide is Cc1cc(OC(C)C(=O)N/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc(C)c1Cl.
What is the InChIKey of 2-(4-chloro-3,5-dimethylphenoxy)-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanamide?
The InChIKey is DOJCWWYGAJQCRF-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H18ClN3O5/c1-10-6-14(7-11(2)17(10)19)27-12(3)18(24)21-20-9-13-4-5-16(23)15(8-13)22(25)26/h4-9,12,23H,1-3H3,(H,21,24)/b20-9+.
What are the key properties of 2-(4-chloro-3,5-dimethylphenoxy)-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanamide?
2-(4-chloro-3,5-dimethylphenoxy)-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanamide has a molecular weight of 391.81 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylphenoxy)-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanamide is sourced from PubChem (CID 135805022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).