2-(4-chloro-3-methylphenoxy)-N-[(Z)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]acetamide

C18H17Cl3N2O4 — CID 136734200

IUPAC2-(4-chloro-3-methylphenoxy)-N-[(Z)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]acetamide
SMILESCCOc1cc(Cl)c(Cl)c(/C=N\NC(=O)COc2ccc(Cl)c(C)c2)c1O
InChIInChI=1S/C18H17Cl3N2O4/c1-3-26-15-7-14(20)17(21)12(18(15)25)8-22-23-16(24)9-27-11-4-5-13(19)10(2)6-11/h4-8,25H,3,9H2,1-2H3,(H,23,24)/b22-8-
InChIKeyMBBVDHVVMIDULF-UYOCIXKTSA-N
MW431.70 g/mol
LogP4.59
Rot. Bonds7

About 2-(4-chloro-3-methylphenoxy)-N-[(Z)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]acetamide

2-(4-chloro-3-methylphenoxy)-N-[(Z)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 136734200) has the molecular formula C18H17Cl3N2O4 and a molecular weight of 431.70 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-N-[(Z)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-N-[(Z)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]acetamide
PubChem CID136734200
Molecular FormulaC18H17Cl3N2O4
Molecular Weight431.70 g/mol
Exact Mass430.03
IUPAC Name2-(4-chloro-3-methylphenoxy)-N-[(Z)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]acetamide
SMILESCCOc1cc(Cl)c(Cl)c(/C=N\NC(=O)COc2ccc(Cl)c(C)c2)c1O
InChIInChI=1S/C18H17Cl3N2O4/c1-3-26-15-7-14(20)17(21)12(18(15)25)8-22-23-16(24)9-27-11-4-5-13(19)10(2)6-11/h4-8,25H,3,9H2,1-2H3,(H,23,24)/b22-8-
InChIKeyMBBVDHVVMIDULF-UYOCIXKTSA-N
XLogP4.59
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.70
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]-2-(2,5-dichlorophenoxy)acetamide
CID 135629464
N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-chloro-3-methylphenoxy)acetamide
CID 135873416
2-(4-chloro-3-methylphenoxy)-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]acetamide
CID 135531760
2-(4-chloro-3-methylphenoxy)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]acetamide
CID 19190730
2-(4-chloro-3-methylphenoxy)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]acetamide
CID 39819572
2-(4-chloro-3-methylphenoxy)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 135607176
2-(4-chloro-3-methylphenoxy)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136661400
N-[(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]benzamide
CID 3611587
2-(4-chloro-3-methylphenoxy)-N-[(Z)-[2-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]acetamide
CID 9316755
N-[(E)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]-2-(4-chloro-3-methylphenoxy)acetamide
CID 135643958
2-(4-chloro-3-methylphenoxy)-N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]acetamide
CID 135643954
2-(4-chloro-3-methylphenoxy)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135412104

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-[(Z)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-[(Z)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]acetamide (CID 136734200) is 2-(4-chloro-3-methylphenoxy)-N-[(Z)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-N-[(Z)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-N-[(Z)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]acetamide is CCOc1cc(Cl)c(Cl)c(/C=N\NC(=O)COc2ccc(Cl)c(C)c2)c1O.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-N-[(Z)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is MBBVDHVVMIDULF-UYOCIXKTSA-N. The full InChI is InChI=1S/C18H17Cl3N2O4/c1-3-26-15-7-14(20)17(21)12(18(15)25)8-22-23-16(24)9-27-11-4-5-13(19)10(2)6-11/h4-8,25H,3,9H2,1-2H3,(H,23,24)/b22-8-.
What are the key properties of 2-(4-chloro-3-methylphenoxy)-N-[(Z)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]acetamide?
2-(4-chloro-3-methylphenoxy)-N-[(Z)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 431.70 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-N-[(Z)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 136734200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).