2-(2-chloro-5-methoxyphenyl)-N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]acetamide

C16H13Cl3N2O4 — CID 136874780

IUPAC2-(2-chloro-5-methoxyphenyl)-N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(Cl)c(CC(=O)N/N=C/c2cc(Cl)c(O)c(Cl)c2O)c1
InChIInChI=1S/C16H13Cl3N2O4/c1-25-10-2-3-11(17)8(4-10)6-13(22)21-20-7-9-5-12(18)16(24)14(19)15(9)23/h2-5,7,23-24H,6H2,1H3,(H,21,22)/b20-7+
InChIKeyVKRHJYZHTOILOP-IFRROFPPSA-N
MW403.65 g/mol
LogP3.76
Rot. Bonds5

About 2-(2-chloro-5-methoxyphenyl)-N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]acetamide

2-(2-chloro-5-methoxyphenyl)-N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]acetamide (PubChem CID 136874780) has the molecular formula C16H13Cl3N2O4 and a molecular weight of 403.65 g/mol. Its IUPAC name is 2-(2-chloro-5-methoxyphenyl)-N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-chloro-5-methoxyphenyl)-N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]acetamide
PubChem CID136874780
Molecular FormulaC16H13Cl3N2O4
Molecular Weight403.65 g/mol
Exact Mass401.99
IUPAC Name2-(2-chloro-5-methoxyphenyl)-N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(Cl)c(CC(=O)N/N=C/c2cc(Cl)c(O)c(Cl)c2O)c1
InChIInChI=1S/C16H13Cl3N2O4/c1-25-10-2-3-11(17)8(4-10)6-13(22)21-20-7-9-5-12(18)16(24)14(19)15(9)23/h2-5,7,23-24H,6H2,1H3,(H,21,22)/b20-7+
InChIKeyVKRHJYZHTOILOP-IFRROFPPSA-N
XLogP3.76
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.65
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-(2-chloro-5-methoxyphenyl)acetamide
CID 110524973
2-(2-chloro-5-methoxyphenyl)-N-[(E)-(3-methoxy-2-propoxyphenyl)methylideneamino]acetamide
CID 110524998
N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-2-methoxybenzamide
CID 136712147
N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenoxy)propanamide
CID 137309812
N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 136789403
2-(2-chloro-5-methoxyphenyl)-N-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 110524963
2-(2-chloro-5-methoxyphenyl)-N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]acetamide
CID 110525009
2-(4-chlorophenyl)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 6300942
N-[(Z)-(3-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-ethoxyphenyl)acetamide
CID 137145842
N-[(Z)-(3-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 136727503
N-(2,5-dichlorophenyl)-N'-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]butanediamide
CID 135567726
2-(2-bromo-4-methoxyphenoxy)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 136791869

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-methoxyphenyl)-N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(2-chloro-5-methoxyphenyl)-N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]acetamide (CID 136874780) is 2-(2-chloro-5-methoxyphenyl)-N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2-chloro-5-methoxyphenyl)-N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(2-chloro-5-methoxyphenyl)-N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]acetamide is COc1ccc(Cl)c(CC(=O)N/N=C/c2cc(Cl)c(O)c(Cl)c2O)c1.
What is the InChIKey of 2-(2-chloro-5-methoxyphenyl)-N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]acetamide?
The InChIKey is VKRHJYZHTOILOP-IFRROFPPSA-N. The full InChI is InChI=1S/C16H13Cl3N2O4/c1-25-10-2-3-11(17)8(4-10)6-13(22)21-20-7-9-5-12(18)16(24)14(19)15(9)23/h2-5,7,23-24H,6H2,1H3,(H,21,22)/b20-7+.
What are the key properties of 2-(2-chloro-5-methoxyphenyl)-N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]acetamide?
2-(2-chloro-5-methoxyphenyl)-N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]acetamide has a molecular weight of 403.65 g/mol, XLogP of 3.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-methoxyphenyl)-N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 136874780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).