2-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-3-[4-(4-fluorophenyl)butoxy]prop-2-enoic acid

C25H22Cl2FNO3S — CID 67584936

About 2-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-3-[4-(4-fluorophenyl)butoxy]prop-2-enoic acid

2-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-3-[4-(4-fluorophenyl)butoxy]prop-2-enoic acid (PubChem CID 67584936) has the molecular formula C25H22Cl2FNO3S and a molecular weight of 506.43 g/mol. Its IUPAC name is 2-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-3-[4-(4-fluorophenyl)butoxy]prop-2-enoic acid.

Molecular Properties

• Compound Name: 2-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-3-[4-(4-fluorophenyl)butoxy]prop-2-enoic acid
• PubChem CID: 67584936
• Molecular Formula: C25H22Cl2FNO3S
• Molecular Weight: 506.43 g/mol
• Exact Mass: 505.07
• IUPAC Name: 2-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-3-[4-(4-fluorophenyl)butoxy]prop-2-enoic acid
• SMILES: O=C(O)C(=COCCCCc1ccc(F)cc1)c1cccc(CSc2c(Cl)cccc2Cl)n1
• InChI: InChI=1S/C25H22Cl2FNO3S/c26-21-7-4-8-22(27)24(21)33-16-19-6-3-9-23(29-19)20(25(30)31)15-32-14-2-1-5-17-10-12-18(28)13-11-17/h3-4,6-13,15H,1-2,5,14,16H2,(H,30,31)
• InChIKey: LNNHVRYHXZAXPR-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.43
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-3-[4-(4-fluorophenyl)butoxy]prop-2-enoic acid?

The IUPAC name of 2-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-3-[4-(4-fluorophenyl)butoxy]prop-2-enoic acid (CID 67584936) is 2-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-3-[4-(4-fluorophenyl)butoxy]prop-2-enoic acid.

What is the SMILES notation for 2-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-3-[4-(4-fluorophenyl)butoxy]prop-2-enoic acid?

The canonical SMILES for 2-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-3-[4-(4-fluorophenyl)butoxy]prop-2-enoic acid is O=C(O)C(=COCCCCc1ccc(F)cc1)c1cccc(CSc2c(Cl)cccc2Cl)n1.

What is the InChIKey of 2-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-3-[4-(4-fluorophenyl)butoxy]prop-2-enoic acid?

The InChIKey is LNNHVRYHXZAXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2FNO3S/c26-21-7-4-8-22(27)24(21)33-16-19-6-3-9-23(29-19)20(25(30)31)15-32-14-2-1-5-17-10-12-18(28)13-11-17/h3-4,6-13,15H,1-2,5,14,16H2,(H,30,31).

What are the key properties of 2-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-3-[4-(4-fluorophenyl)butoxy]prop-2-enoic acid?

2-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-3-[4-(4-fluorophenyl)butoxy]prop-2-enoic acid has a molecular weight of 506.43 g/mol, XLogP of 7.28, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-3-[4-(4-fluorophenyl)butoxy]prop-2-enoic acid is sourced from PubChem (CID 67584936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).