3-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(2,3,3-trimethylbutan-2-yloxy)butanoyl]amino]benzoic acid

C25H27Cl2NO6 — CID 505633

IUPAC3-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(2,3,3-trimethylbutan-2-yloxy)butanoyl]amino]benzoic acid
SMILESCC(C)(C)C(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1cccc(C(=O)O)c1
InChIInChI=1S/C25H27Cl2NO6/c1-24(2,3)25(4,5)34-23(33)20(29)13-21(30)28(14-15-9-10-18(26)19(27)11-15)17-8-6-7-16(12-17)22(31)32/h6-12H,13-14H2,1-5H3,(H,31,32)
InChIKeyCJTQBHQACFXIIB-UHFFFAOYSA-N
MW508.40 g/mol
LogP5.55
Rot. Bonds8

About 3-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(2,3,3-trimethylbutan-2-yloxy)butanoyl]amino]benzoic acid

3-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(2,3,3-trimethylbutan-2-yloxy)butanoyl]amino]benzoic acid (PubChem CID 505633) has the molecular formula C25H27Cl2NO6 and a molecular weight of 508.40 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(2,3,3-trimethylbutan-2-yloxy)butanoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(2,3,3-trimethylbutan-2-yloxy)butanoyl]amino]benzoic acid
PubChem CID505633
Molecular FormulaC25H27Cl2NO6
Molecular Weight508.40 g/mol
Exact Mass507.12
IUPAC Name3-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(2,3,3-trimethylbutan-2-yloxy)butanoyl]amino]benzoic acid
SMILESCC(C)(C)C(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1cccc(C(=O)O)c1
InChIInChI=1S/C25H27Cl2NO6/c1-24(2,3)25(4,5)34-23(33)20(29)13-21(30)28(14-15-9-10-18(26)19(27)11-15)17-8-6-7-16(12-17)22(31)32/h6-12H,13-14H2,1-5H3,(H,31,32)
InChIKeyCJTQBHQACFXIIB-UHFFFAOYSA-N
XLogP5.55
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.40
LogP ≤ 55.55
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'}

Analyze 3-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(2,3,3-trimethylbutan-2-yloxy)butanoyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 504879
CID 504879
CID 504967
CID 504967
CID 504968
CID 504968
CID 504969
CID 504969
CID 504971
CID 504971
CID 505543
CID 505543
CID 505618
CID 505618
CID 505642
CID 505642
CID 505644
CID 505644
CID 505648
CID 505648
CID 505652
CID 505652
CID 505653
CID 505653

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(2,3,3-trimethylbutan-2-yloxy)butanoyl]amino]benzoic acid?
The IUPAC name of 3-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(2,3,3-trimethylbutan-2-yloxy)butanoyl]amino]benzoic acid (CID 505633) is 3-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(2,3,3-trimethylbutan-2-yloxy)butanoyl]amino]benzoic acid.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(2,3,3-trimethylbutan-2-yloxy)butanoyl]amino]benzoic acid?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(2,3,3-trimethylbutan-2-yloxy)butanoyl]amino]benzoic acid is CC(C)(C)C(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-[3,4-dioxo-4-(2,3,3-trimethylbutan-2-yloxy)butanoyl]amino]benzoic acid?
The InChIKey is CJTQBHQACFXIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2NO6/c1-24(2,3)25(4,5)34-23(33)20(29)13-21(30)28(14-15-9-10-18(26)19(27)11-15)17-8-6-7-16(12-17)22(31)32/h6-12H,13-14H2,1-5H3,(H,31,32).
What are the key properties of 3-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(2,3,3-trimethylbutan-2-yloxy)butanoyl]amino]benzoic acid?
3-[(3,4-dichlorophenyl)methyl-[3,4-dioxo-4-(2,3,3-trimethylbutan-2-yloxy)butanoyl]amino]benzoic acid has a molecular weight of 508.40 g/mol, XLogP of 5.55, 8 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-[3,4-dioxo-4-(2,3,3-trimethylbutan-2-yloxy)butanoyl]amino]benzoic acid is sourced from PubChem (CID 505633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).