2-[[3-chloro-6-[[3-(4-chlorophenoxy)-3-oxopropyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid

C23H25Cl2NO4S — CID 142777950

About 2-[[3-chloro-6-[[3-(4-chlorophenoxy)-3-oxopropyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid

2-[[3-chloro-6-[[3-(4-chlorophenoxy)-3-oxopropyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 142777950) has the molecular formula C23H25Cl2NO4S and a molecular weight of 482.43 g/mol. Its IUPAC name is 2-[[3-chloro-6-[[3-(4-chlorophenoxy)-3-oxopropyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[3-chloro-6-[[3-(4-chlorophenoxy)-3-oxopropyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid
• PubChem CID: 142777950
• Molecular Formula: C23H25Cl2NO4S
• Molecular Weight: 482.43 g/mol
• Exact Mass: 481.09
• IUPAC Name: 2-[[3-chloro-6-[[3-(4-chlorophenoxy)-3-oxopropyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid
• SMILES: CC(C)(Sc1cc2c(cc1Cl)CC(NCCC(=O)Oc1ccc(Cl)cc1)CC2)C(=O)O
• InChI: InChI=1S/C23H25Cl2NO4S/c1-23(2,22(28)29)31-20-13-14-3-6-17(11-15(14)12-19(20)25)26-10-9-21(27)30-18-7-4-16(24)5-8-18/h4-5,7-8,12-13,17,26H,3,6,9-11H2,1-2H3,(H,28,29)
• InChIKey: PNRIOQNQAXOERR-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.43
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-6-[[3-(4-chlorophenoxy)-3-oxopropyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid?

The IUPAC name of 2-[[3-chloro-6-[[3-(4-chlorophenoxy)-3-oxopropyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid (CID 142777950) is 2-[[3-chloro-6-[[3-(4-chlorophenoxy)-3-oxopropyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[[3-chloro-6-[[3-(4-chlorophenoxy)-3-oxopropyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[[3-chloro-6-[[3-(4-chlorophenoxy)-3-oxopropyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid is CC(C)(Sc1cc2c(cc1Cl)CC(NCCC(=O)Oc1ccc(Cl)cc1)CC2)C(=O)O.

What is the InChIKey of 2-[[3-chloro-6-[[3-(4-chlorophenoxy)-3-oxopropyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid?

The InChIKey is PNRIOQNQAXOERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2NO4S/c1-23(2,22(28)29)31-20-13-14-3-6-17(11-15(14)12-19(20)25)26-10-9-21(27)30-18-7-4-16(24)5-8-18/h4-5,7-8,12-13,17,26H,3,6,9-11H2,1-2H3,(H,28,29).

What are the key properties of 2-[[3-chloro-6-[[3-(4-chlorophenoxy)-3-oxopropyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid?

2-[[3-chloro-6-[[3-(4-chlorophenoxy)-3-oxopropyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 482.43 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-chloro-6-[[3-(4-chlorophenoxy)-3-oxopropyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 142777950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).