methyl 2-(4-tert-butylphenyl)-2-[4-[(3,4-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]acetate

C25H27Cl2NO3 — CID 46082483

IUPACmethyl 2-(4-tert-butylphenyl)-2-[4-[(3,4-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]acetate
SMILESCOC(=O)C(c1ccc(C(C)(C)C)cc1)C1C=CC(NC(=O)c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C25H27Cl2NO3/c1-25(2,3)18-9-5-15(6-10-18)22(24(30)31-4)16-7-11-19(13-16)28-23(29)17-8-12-20(26)21(27)14-17/h5-12,14,16,19,22H,13H2,1-4H3,(H,28,29)
InChIKeySNZMDFNEBIOYCU-UHFFFAOYSA-N
MW460.40 g/mol
LogP5.92
Rot. Bonds5

About methyl 2-(4-tert-butylphenyl)-2-[4-[(3,4-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]acetate

methyl 2-(4-tert-butylphenyl)-2-[4-[(3,4-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]acetate (PubChem CID 46082483) has the molecular formula C25H27Cl2NO3 and a molecular weight of 460.40 g/mol. Its IUPAC name is methyl 2-(4-tert-butylphenyl)-2-[4-[(3,4-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(4-tert-butylphenyl)-2-[4-[(3,4-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]acetate
PubChem CID46082483
Molecular FormulaC25H27Cl2NO3
Molecular Weight460.40 g/mol
Exact Mass459.14
IUPAC Namemethyl 2-(4-tert-butylphenyl)-2-[4-[(3,4-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]acetate
SMILESCOC(=O)C(c1ccc(C(C)(C)C)cc1)C1C=CC(NC(=O)c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C25H27Cl2NO3/c1-25(2,3)18-9-5-15(6-10-18)22(24(30)31-4)16-7-11-19(13-16)28-23(29)17-8-12-20(26)21(27)14-17/h5-12,14,16,19,22H,13H2,1-4H3,(H,28,29)
InChIKeySNZMDFNEBIOYCU-UHFFFAOYSA-N
XLogP5.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.40
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-(4-tert-butylphenyl)-2-[4-[(3,4-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-tert-butylphenyl)-2-[4-[(3,4-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]acetate?
The IUPAC name of methyl 2-(4-tert-butylphenyl)-2-[4-[(3,4-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]acetate (CID 46082483) is methyl 2-(4-tert-butylphenyl)-2-[4-[(3,4-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for methyl 2-(4-tert-butylphenyl)-2-[4-[(3,4-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]acetate?
The canonical SMILES for methyl 2-(4-tert-butylphenyl)-2-[4-[(3,4-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]acetate is COC(=O)C(c1ccc(C(C)(C)C)cc1)C1C=CC(NC(=O)c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of methyl 2-(4-tert-butylphenyl)-2-[4-[(3,4-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]acetate?
The InChIKey is SNZMDFNEBIOYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2NO3/c1-25(2,3)18-9-5-15(6-10-18)22(24(30)31-4)16-7-11-19(13-16)28-23(29)17-8-12-20(26)21(27)14-17/h5-12,14,16,19,22H,13H2,1-4H3,(H,28,29).
What are the key properties of methyl 2-(4-tert-butylphenyl)-2-[4-[(3,4-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]acetate?
methyl 2-(4-tert-butylphenyl)-2-[4-[(3,4-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]acetate has a molecular weight of 460.40 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-tert-butylphenyl)-2-[4-[(3,4-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 46082483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).