[4-(dimethylamino)phenyl] 5-[3-[5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate

C29H32Cl3NO3S — CID 118514992

About [4-(dimethylamino)phenyl] 5-[3-[5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate

[4-(dimethylamino)phenyl] 5-[3-[5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 118514992) has the molecular formula C29H32Cl3NO3S and a molecular weight of 581.01 g/mol. Its IUPAC name is [4-(dimethylamino)phenyl] 5-[3-[5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [4-(dimethylamino)phenyl] 5-[3-[5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
• PubChem CID: 118514992
• Molecular Formula: C29H32Cl3NO3S
• Molecular Weight: 581.01 g/mol
• Exact Mass: 579.12
• IUPAC Name: [4-(dimethylamino)phenyl] 5-[3-[5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
• SMILES: CN(C)c1ccc(OC(=O)c2ccc(CCCC3C(Cl)CC(O)C3CCc3cc(Cl)cc(Cl)c3)s2)cc1
• InChI: InChI=1S/C29H32Cl3NO3S/c1-33(2)21-7-9-22(10-8-21)36-29(35)28-13-11-23(37-28)4-3-5-24-25(27(34)17-26(24)32)12-6-18-14-19(30)16-20(31)15-18/h7-11,13-16,24-27,34H,3-6,12,17H2,1-2H3
• InChIKey: YWKHNZFOOXHBTO-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.01
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)phenyl] 5-[3-[5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?

The IUPAC name of [4-(dimethylamino)phenyl] 5-[3-[5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate (CID 118514992) is [4-(dimethylamino)phenyl] 5-[3-[5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate.

What is the SMILES notation for [4-(dimethylamino)phenyl] 5-[3-[5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?

The canonical SMILES for [4-(dimethylamino)phenyl] 5-[3-[5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate is CN(C)c1ccc(OC(=O)c2ccc(CCCC3C(Cl)CC(O)C3CCc3cc(Cl)cc(Cl)c3)s2)cc1.

What is the InChIKey of [4-(dimethylamino)phenyl] 5-[3-[5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?

The InChIKey is YWKHNZFOOXHBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl3NO3S/c1-33(2)21-7-9-22(10-8-21)36-29(35)28-13-11-23(37-28)4-3-5-24-25(27(34)17-26(24)32)12-6-18-14-19(30)16-20(31)15-18/h7-11,13-16,24-27,34H,3-6,12,17H2,1-2H3.

What are the key properties of [4-(dimethylamino)phenyl] 5-[3-[5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate?

[4-(dimethylamino)phenyl] 5-[3-[5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 581.01 g/mol, XLogP of 7.90, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(dimethylamino)phenyl] 5-[3-[5-chloro-2-[2-(3,5-dichlorophenyl)ethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 118514992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).