4-[(3,4-dichlorophenyl)methyl-(6-methyl-3,4-dioxoheptanoyl)amino]benzoic acid

C22H21Cl2NO5 — CID 504968

IUPAC4-[(3,4-dichlorophenyl)methyl-(6-methyl-3,4-dioxoheptanoyl)amino]benzoic acid
SMILESCC(C)CC(=O)C(=O)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H21Cl2NO5/c1-13(2)9-19(26)20(27)11-21(28)25(12-14-3-8-17(23)18(24)10-14)16-6-4-15(5-7-16)22(29)30/h3-8,10,13H,9,11-12H2,1-2H3,(H,29,30)
InChIKeyWQJKOAPIFJJAIQ-UHFFFAOYSA-N
MW450.32 g/mol
LogP4.80
Rot. Bonds9

About 4-[(3,4-dichlorophenyl)methyl-(6-methyl-3,4-dioxoheptanoyl)amino]benzoic acid

4-[(3,4-dichlorophenyl)methyl-(6-methyl-3,4-dioxoheptanoyl)amino]benzoic acid (PubChem CID 504968) has the molecular formula C22H21Cl2NO5 and a molecular weight of 450.32 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methyl-(6-methyl-3,4-dioxoheptanoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methyl-(6-methyl-3,4-dioxoheptanoyl)amino]benzoic acid
PubChem CID504968
Molecular FormulaC22H21Cl2NO5
Molecular Weight450.32 g/mol
Exact Mass449.08
IUPAC Name4-[(3,4-dichlorophenyl)methyl-(6-methyl-3,4-dioxoheptanoyl)amino]benzoic acid
SMILESCC(C)CC(=O)C(=O)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H21Cl2NO5/c1-13(2)9-19(26)20(27)11-21(28)25(12-14-3-8-17(23)18(24)10-14)16-6-4-15(5-7-16)22(29)30/h3-8,10,13H,9,11-12H2,1-2H3,(H,29,30)
InChIKeyWQJKOAPIFJJAIQ-UHFFFAOYSA-N
XLogP4.80
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.32
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methyl-(6-methyl-3,4-dioxoheptanoyl)amino]benzoic acid?
The IUPAC name of 4-[(3,4-dichlorophenyl)methyl-(6-methyl-3,4-dioxoheptanoyl)amino]benzoic acid (CID 504968) is 4-[(3,4-dichlorophenyl)methyl-(6-methyl-3,4-dioxoheptanoyl)amino]benzoic acid.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methyl-(6-methyl-3,4-dioxoheptanoyl)amino]benzoic acid?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methyl-(6-methyl-3,4-dioxoheptanoyl)amino]benzoic acid is CC(C)CC(=O)C(=O)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methyl-(6-methyl-3,4-dioxoheptanoyl)amino]benzoic acid?
The InChIKey is WQJKOAPIFJJAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2NO5/c1-13(2)9-19(26)20(27)11-21(28)25(12-14-3-8-17(23)18(24)10-14)16-6-4-15(5-7-16)22(29)30/h3-8,10,13H,9,11-12H2,1-2H3,(H,29,30).
What are the key properties of 4-[(3,4-dichlorophenyl)methyl-(6-methyl-3,4-dioxoheptanoyl)amino]benzoic acid?
4-[(3,4-dichlorophenyl)methyl-(6-methyl-3,4-dioxoheptanoyl)amino]benzoic acid has a molecular weight of 450.32 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)methyl-(6-methyl-3,4-dioxoheptanoyl)amino]benzoic acid is sourced from PubChem (CID 504968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).