N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(2,4-dichlorophenoxy)butanamide

C18H17Cl3N2O4 — CID 135609327

IUPACN-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(2,4-dichlorophenoxy)butanamide
SMILESCOc1cc(/C=N/NC(=O)CCCOc2ccc(Cl)cc2Cl)cc(Cl)c1O
InChIInChI=1S/C18H17Cl3N2O4/c1-26-16-8-11(7-14(21)18(16)25)10-22-23-17(24)3-2-6-27-15-5-4-12(19)9-13(15)20/h4-5,7-10,25H,2-3,6H2,1H3,(H,23,24)/b22-10+
InChIKeySMGXKTNBCHCRGX-LSHDLFTRSA-N
MW431.70 g/mol
LogP4.67
Rot. Bonds8

About N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(2,4-dichlorophenoxy)butanamide

N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(2,4-dichlorophenoxy)butanamide (PubChem CID 135609327) has the molecular formula C18H17Cl3N2O4 and a molecular weight of 431.70 g/mol. Its IUPAC name is N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(2,4-dichlorophenoxy)butanamide.

Molecular Properties

Compound NameN-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(2,4-dichlorophenoxy)butanamide
PubChem CID135609327
Molecular FormulaC18H17Cl3N2O4
Molecular Weight431.70 g/mol
Exact Mass430.03
IUPAC NameN-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(2,4-dichlorophenoxy)butanamide
SMILESCOc1cc(/C=N/NC(=O)CCCOc2ccc(Cl)cc2Cl)cc(Cl)c1O
InChIInChI=1S/C18H17Cl3N2O4/c1-26-16-8-11(7-14(21)18(16)25)10-22-23-17(24)3-2-6-27-15-5-4-12(19)9-13(15)20/h4-5,7-10,25H,2-3,6H2,1H3,(H,23,24)/b22-10+
InChIKeySMGXKTNBCHCRGX-LSHDLFTRSA-N
XLogP4.67
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.70
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

[4-[[4-(2,4-dichlorophenoxy)butanoylhydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 4636100
2,4-dichloro-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 137131275
4-(2,4-dichlorophenoxy)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]butanamide
CID 6067365
N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-4-(2,4-dichlorophenoxy)butanamide
CID 2254015
N-[(Z)-(3-chloro-4-methoxyphenyl)methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 7332440
[4-[[4-(2,4-dichlorophenoxy)butanoylhydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate
CID 4636101
4-(2,4-dichlorophenoxy)-N-[(2-methylphenyl)methylideneamino]butanamide
CID 4169401
4-(2,4-dichlorophenoxy)-N-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]butanamide
CID 4272633
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-(2,4-dichlorophenoxy)butanamide
CID 135555046
2-(4-chlorophenyl)-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 136789448
4-(4-chloro-2-methylphenoxy)-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]butanamide
CID 4176982
4-(2,4-dichlorophenoxy)-N-(2-phenylpropylideneamino)butanamide
CID 3711585

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(2,4-dichlorophenoxy)butanamide?
The IUPAC name of N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(2,4-dichlorophenoxy)butanamide (CID 135609327) is N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(2,4-dichlorophenoxy)butanamide.
What is the SMILES notation for N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(2,4-dichlorophenoxy)butanamide?
The canonical SMILES for N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(2,4-dichlorophenoxy)butanamide is COc1cc(/C=N/NC(=O)CCCOc2ccc(Cl)cc2Cl)cc(Cl)c1O.
What is the InChIKey of N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(2,4-dichlorophenoxy)butanamide?
The InChIKey is SMGXKTNBCHCRGX-LSHDLFTRSA-N. The full InChI is InChI=1S/C18H17Cl3N2O4/c1-26-16-8-11(7-14(21)18(16)25)10-22-23-17(24)3-2-6-27-15-5-4-12(19)9-13(15)20/h4-5,7-10,25H,2-3,6H2,1H3,(H,23,24)/b22-10+.
What are the key properties of N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(2,4-dichlorophenoxy)butanamide?
N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(2,4-dichlorophenoxy)butanamide has a molecular weight of 431.70 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(2,4-dichlorophenoxy)butanamide is sourced from PubChem (CID 135609327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).