3-[(3,4-dichlorophenyl)methyl-[4-(2-methylbutan-2-yloxy)-3,4-dioxobutanoyl]amino]benzoic acid

C23H23Cl2NO6 — CID 505648

IUPAC3-[(3,4-dichlorophenyl)methyl-[4-(2-methylbutan-2-yloxy)-3,4-dioxobutanoyl]amino]benzoic acid
SMILESCCC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1cccc(C(=O)O)c1
InChIInChI=1S/C23H23Cl2NO6/c1-4-23(2,3)32-22(31)19(27)12-20(28)26(13-14-8-9-17(24)18(25)10-14)16-7-5-6-15(11-16)21(29)30/h5-11H,4,12-13H2,1-3H3,(H,29,30)
InChIKeyGXEPTDNPJJUNAS-UHFFFAOYSA-N
MW480.34 g/mol
LogP4.92
Rot. Bonds9

About 3-[(3,4-dichlorophenyl)methyl-[4-(2-methylbutan-2-yloxy)-3,4-dioxobutanoyl]amino]benzoic acid

3-[(3,4-dichlorophenyl)methyl-[4-(2-methylbutan-2-yloxy)-3,4-dioxobutanoyl]amino]benzoic acid (PubChem CID 505648) has the molecular formula C23H23Cl2NO6 and a molecular weight of 480.34 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methyl-[4-(2-methylbutan-2-yloxy)-3,4-dioxobutanoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methyl-[4-(2-methylbutan-2-yloxy)-3,4-dioxobutanoyl]amino]benzoic acid
PubChem CID505648
Molecular FormulaC23H23Cl2NO6
Molecular Weight480.34 g/mol
Exact Mass479.09
IUPAC Name3-[(3,4-dichlorophenyl)methyl-[4-(2-methylbutan-2-yloxy)-3,4-dioxobutanoyl]amino]benzoic acid
SMILESCCC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1cccc(C(=O)O)c1
InChIInChI=1S/C23H23Cl2NO6/c1-4-23(2,3)32-22(31)19(27)12-20(28)26(13-14-8-9-17(24)18(25)10-14)16-7-5-6-15(11-16)21(29)30/h5-11H,4,12-13H2,1-3H3,(H,29,30)
InChIKeyGXEPTDNPJJUNAS-UHFFFAOYSA-N
XLogP4.92
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.34
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 3-[(3,4-dichlorophenyl)methyl-[4-(2-methylbutan-2-yloxy)-3,4-dioxobutanoyl]amino]benzoic acid?
The IUPAC name of 3-[(3,4-dichlorophenyl)methyl-[4-(2-methylbutan-2-yloxy)-3,4-dioxobutanoyl]amino]benzoic acid (CID 505648) is 3-[(3,4-dichlorophenyl)methyl-[4-(2-methylbutan-2-yloxy)-3,4-dioxobutanoyl]amino]benzoic acid.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methyl-[4-(2-methylbutan-2-yloxy)-3,4-dioxobutanoyl]amino]benzoic acid?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methyl-[4-(2-methylbutan-2-yloxy)-3,4-dioxobutanoyl]amino]benzoic acid is CCC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methyl-[4-(2-methylbutan-2-yloxy)-3,4-dioxobutanoyl]amino]benzoic acid?
The InChIKey is GXEPTDNPJJUNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2NO6/c1-4-23(2,3)32-22(31)19(27)12-20(28)26(13-14-8-9-17(24)18(25)10-14)16-7-5-6-15(11-16)21(29)30/h5-11H,4,12-13H2,1-3H3,(H,29,30).
What are the key properties of 3-[(3,4-dichlorophenyl)methyl-[4-(2-methylbutan-2-yloxy)-3,4-dioxobutanoyl]amino]benzoic acid?
3-[(3,4-dichlorophenyl)methyl-[4-(2-methylbutan-2-yloxy)-3,4-dioxobutanoyl]amino]benzoic acid has a molecular weight of 480.34 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methyl-[4-(2-methylbutan-2-yloxy)-3,4-dioxobutanoyl]amino]benzoic acid is sourced from PubChem (CID 505648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).