4-(2,4-dichlorophenoxy)-N-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]butanamide

C18H17Cl2N3O4 — CID 6877060

IUPAC4-(2,4-dichlorophenoxy)-N-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]butanamide
SMILESCc1ccc(/C=N/NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17Cl2N3O4/c1-12-4-5-13(9-16(12)23(25)26)11-21-22-18(24)3-2-8-27-17-7-6-14(19)10-15(17)20/h4-7,9-11H,2-3,8H2,1H3,(H,22,24)/b21-11+
InChIKeyUFWIITGBXPAPBT-SRZZPIQSSA-N
MW410.26 g/mol
LogP4.52
Rot. Bonds8

About 4-(2,4-dichlorophenoxy)-N-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]butanamide

4-(2,4-dichlorophenoxy)-N-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]butanamide (PubChem CID 6877060) has the molecular formula C18H17Cl2N3O4 and a molecular weight of 410.26 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)-N-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]butanamide.

Molecular Properties

Compound Name4-(2,4-dichlorophenoxy)-N-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]butanamide
PubChem CID6877060
Molecular FormulaC18H17Cl2N3O4
Molecular Weight410.26 g/mol
Exact Mass409.06
IUPAC Name4-(2,4-dichlorophenoxy)-N-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]butanamide
SMILESCc1ccc(/C=N/NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17Cl2N3O4/c1-12-4-5-13(9-16(12)23(25)26)11-21-22-18(24)3-2-8-27-17-7-6-14(19)10-15(17)20/h4-7,9-11H,2-3,8H2,1H3,(H,22,24)/b21-11+
InChIKeyUFWIITGBXPAPBT-SRZZPIQSSA-N
XLogP4.52
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.26
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenoxy)-N-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]butanamide?
The IUPAC name of 4-(2,4-dichlorophenoxy)-N-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]butanamide (CID 6877060) is 4-(2,4-dichlorophenoxy)-N-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]butanamide.
What is the SMILES notation for 4-(2,4-dichlorophenoxy)-N-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]butanamide?
The canonical SMILES for 4-(2,4-dichlorophenoxy)-N-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]butanamide is Cc1ccc(/C=N/NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2,4-dichlorophenoxy)-N-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]butanamide?
The InChIKey is UFWIITGBXPAPBT-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H17Cl2N3O4/c1-12-4-5-13(9-16(12)23(25)26)11-21-22-18(24)3-2-8-27-17-7-6-14(19)10-15(17)20/h4-7,9-11H,2-3,8H2,1H3,(H,22,24)/b21-11+.
What are the key properties of 4-(2,4-dichlorophenoxy)-N-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]butanamide?
4-(2,4-dichlorophenoxy)-N-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]butanamide has a molecular weight of 410.26 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenoxy)-N-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]butanamide is sourced from PubChem (CID 6877060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).