4-(2,4-dichlorophenoxy)-N-[3-[4-(2,4-dichlorophenoxy)butanoylamino]-4-nitrophenyl]butanamide

C26H23Cl4N3O6 — CID 5181794

IUPAC4-(2,4-dichlorophenoxy)-N-[3-[4-(2,4-dichlorophenoxy)butanoylamino]-4-nitrophenyl]butanamide
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)Nc1ccc([N+](=O)[O-])c(NC(=O)CCCOc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C26H23Cl4N3O6/c27-16-5-9-23(19(29)13-16)38-11-1-3-25(34)31-18-7-8-22(33(36)37)21(15-18)32-26(35)4-2-12-39-24-10-6-17(28)14-20(24)30/h5-10,13-15H,1-4,11-12H2,(H,31,34)(H,32,35)
InChIKeyGTZJDRARAOMGOW-UHFFFAOYSA-N
MW615.30 g/mol
LogP7.80
Rot. Bonds13

About 4-(2,4-dichlorophenoxy)-N-[3-[4-(2,4-dichlorophenoxy)butanoylamino]-4-nitrophenyl]butanamide

4-(2,4-dichlorophenoxy)-N-[3-[4-(2,4-dichlorophenoxy)butanoylamino]-4-nitrophenyl]butanamide (PubChem CID 5181794) has the molecular formula C26H23Cl4N3O6 and a molecular weight of 615.30 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)-N-[3-[4-(2,4-dichlorophenoxy)butanoylamino]-4-nitrophenyl]butanamide.

Molecular Properties

Compound Name4-(2,4-dichlorophenoxy)-N-[3-[4-(2,4-dichlorophenoxy)butanoylamino]-4-nitrophenyl]butanamide
PubChem CID5181794
Molecular FormulaC26H23Cl4N3O6
Molecular Weight615.30 g/mol
Exact Mass613.03
IUPAC Name4-(2,4-dichlorophenoxy)-N-[3-[4-(2,4-dichlorophenoxy)butanoylamino]-4-nitrophenyl]butanamide
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)Nc1ccc([N+](=O)[O-])c(NC(=O)CCCOc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C26H23Cl4N3O6/c27-16-5-9-23(19(29)13-16)38-11-1-3-25(34)31-18-7-8-22(33(36)37)21(15-18)32-26(35)4-2-12-39-24-10-6-17(28)14-20(24)30/h5-10,13-15H,1-4,11-12H2,(H,31,34)(H,32,35)
InChIKeyGTZJDRARAOMGOW-UHFFFAOYSA-N
XLogP7.80
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.30
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-(2,4-dichlorophenoxy)-N-(2-methyl-4-nitrophenyl)butanamide
CID 2843072
4-(2,4-dichlorophenoxy)-N-(3,4-dimethoxyphenyl)butanamide
CID 2282471
2-(2,4-dichlorophenoxy)-N-(5-fluoro-2-nitrophenyl)acetamide
CID 4841472
N-(4-chloro-2-fluorophenyl)-4-(2,4-dichlorophenoxy)butanamide
CID 2165687
2-(2,4-dichlorophenoxy)-N-(4-fluoro-3-nitrophenyl)acetamide
CID 2500769
4-(2,4-dichlorophenoxy)-N-(3-hydroxyphenyl)butanamide
CID 601178
2-(4-chlorophenoxy)-N-[3-[[2-(4-chlorophenoxy)acetyl]amino]-4-nitrophenyl]acetamide
CID 4535018
N-(6-chloro-3-pyridinyl)-4-(2,4-dichlorophenoxy)butanamide
CID 54787916
4-(2,4-dichlorophenoxy)-N-(3,5-difluorophenyl)butanamide
CID 17271736
2-(2-chloro-4-nitrophenoxy)-N-(5-chloro-2-nitrophenyl)acetamide
CID 7865806
4-(2,4-dichlorophenoxy)-N-[3-(propanoylamino)phenyl]butanamide
CID 17188242
4-chloro-N'-[4-(2,4-dichlorophenoxy)butanoyl]-3-nitrobenzohydrazide
CID 3382871

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenoxy)-N-[3-[4-(2,4-dichlorophenoxy)butanoylamino]-4-nitrophenyl]butanamide?
The IUPAC name of 4-(2,4-dichlorophenoxy)-N-[3-[4-(2,4-dichlorophenoxy)butanoylamino]-4-nitrophenyl]butanamide (CID 5181794) is 4-(2,4-dichlorophenoxy)-N-[3-[4-(2,4-dichlorophenoxy)butanoylamino]-4-nitrophenyl]butanamide.
What is the SMILES notation for 4-(2,4-dichlorophenoxy)-N-[3-[4-(2,4-dichlorophenoxy)butanoylamino]-4-nitrophenyl]butanamide?
The canonical SMILES for 4-(2,4-dichlorophenoxy)-N-[3-[4-(2,4-dichlorophenoxy)butanoylamino]-4-nitrophenyl]butanamide is O=C(CCCOc1ccc(Cl)cc1Cl)Nc1ccc([N+](=O)[O-])c(NC(=O)CCCOc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 4-(2,4-dichlorophenoxy)-N-[3-[4-(2,4-dichlorophenoxy)butanoylamino]-4-nitrophenyl]butanamide?
The InChIKey is GTZJDRARAOMGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl4N3O6/c27-16-5-9-23(19(29)13-16)38-11-1-3-25(34)31-18-7-8-22(33(36)37)21(15-18)32-26(35)4-2-12-39-24-10-6-17(28)14-20(24)30/h5-10,13-15H,1-4,11-12H2,(H,31,34)(H,32,35).
What are the key properties of 4-(2,4-dichlorophenoxy)-N-[3-[4-(2,4-dichlorophenoxy)butanoylamino]-4-nitrophenyl]butanamide?
4-(2,4-dichlorophenoxy)-N-[3-[4-(2,4-dichlorophenoxy)butanoylamino]-4-nitrophenyl]butanamide has a molecular weight of 615.30 g/mol, XLogP of 7.80, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenoxy)-N-[3-[4-(2,4-dichlorophenoxy)butanoylamino]-4-nitrophenyl]butanamide is sourced from PubChem (CID 5181794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).