2-[4-[methyl-[3-[4-(2-oxopropyl)phenoxy]propyl]amino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid

C29H35NO5S2 — CID 67146015

About 2-[4-[methyl-[3-[4-(2-oxopropyl)phenoxy]propyl]amino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid

2-[4-[methyl-[3-[4-(2-oxopropyl)phenoxy]propyl]amino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid (PubChem CID 67146015) has the molecular formula C29H35NO5S2 and a molecular weight of 541.74 g/mol. Its IUPAC name is 2-[4-[methyl-[3-[4-(2-oxopropyl)phenoxy]propyl]amino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid.

Molecular Properties

• Compound Name: 2-[4-[methyl-[3-[4-(2-oxopropyl)phenoxy]propyl]amino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid
• PubChem CID: 67146015
• Molecular Formula: C29H35NO5S2
• Molecular Weight: 541.74 g/mol
• Exact Mass: 541.20
• IUPAC Name: 2-[4-[methyl-[3-[4-(2-oxopropyl)phenoxy]propyl]amino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid
• SMILES: CC(=O)Cc1ccc(OCCCN(C)C2CCC(OC(C(=O)O)(c3cccs3)c3cccs3)CC2)cc1
• InChI: InChI=1S/C29H35NO5S2/c1-21(31)20-22-8-12-24(13-9-22)34-17-5-16-30(2)23-10-14-25(15-11-23)35-29(28(32)33,26-6-3-18-36-26)27-7-4-19-37-27/h3-4,6-9,12-13,18-19,23,25H,5,10-11,14-17,20H2,1-2H3,(H,32,33)
• InChIKey: KXZGZMGNXVBRBV-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.74
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[methyl-[3-[4-(2-oxopropyl)phenoxy]propyl]amino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid?

The IUPAC name of 2-[4-[methyl-[3-[4-(2-oxopropyl)phenoxy]propyl]amino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid (CID 67146015) is 2-[4-[methyl-[3-[4-(2-oxopropyl)phenoxy]propyl]amino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid.

What is the SMILES notation for 2-[4-[methyl-[3-[4-(2-oxopropyl)phenoxy]propyl]amino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid?

The canonical SMILES for 2-[4-[methyl-[3-[4-(2-oxopropyl)phenoxy]propyl]amino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid is CC(=O)Cc1ccc(OCCCN(C)C2CCC(OC(C(=O)O)(c3cccs3)c3cccs3)CC2)cc1.

What is the InChIKey of 2-[4-[methyl-[3-[4-(2-oxopropyl)phenoxy]propyl]amino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid?

The InChIKey is KXZGZMGNXVBRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO5S2/c1-21(31)20-22-8-12-24(13-9-22)34-17-5-16-30(2)23-10-14-25(15-11-23)35-29(28(32)33,26-6-3-18-36-26)27-7-4-19-37-27/h3-4,6-9,12-13,18-19,23,25H,5,10-11,14-17,20H2,1-2H3,(H,32,33).

What are the key properties of 2-[4-[methyl-[3-[4-(2-oxopropyl)phenoxy]propyl]amino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid?

2-[4-[methyl-[3-[4-(2-oxopropyl)phenoxy]propyl]amino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid has a molecular weight of 541.74 g/mol, XLogP of 6.00, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[methyl-[3-[4-(2-oxopropyl)phenoxy]propyl]amino]cyclohexyl]oxy-2,2-dithiophen-2-ylacetic acid is sourced from PubChem (CID 67146015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).