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

C25H23Cl2NO3S — CID 67583751

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

(E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-2-(4-phenylbutoxy)prop-2-enoic acid (PubChem CID 67583751) has the molecular formula C25H23Cl2NO3S and a molecular weight of 488.44 g/mol. Its IUPAC name is (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-2-(4-phenylbutoxy)prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-2-(4-phenylbutoxy)prop-2-enoic acid
• PubChem CID: 67583751
• Molecular Formula: C25H23Cl2NO3S
• Molecular Weight: 488.44 g/mol
• Exact Mass: 487.08
• IUPAC Name: (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-2-(4-phenylbutoxy)prop-2-enoic acid
• SMILES: O=C(O)/C(=C\c1cccc(CSc2c(Cl)cccc2Cl)n1)OCCCCc1ccccc1
• InChI: InChI=1S/C25H23Cl2NO3S/c26-21-13-7-14-22(27)24(21)32-17-20-12-6-11-19(28-20)16-23(25(29)30)31-15-5-4-10-18-8-2-1-3-9-18/h1-3,6-9,11-14,16H,4-5,10,15,17H2,(H,29,30)/b23-16+
• InChIKey: RKOQHSZXFZKUMZ-XQNSMLJCSA-N
• XLogP: 7.15
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.44
LogP ≤ 5	7.15
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 (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-2-(4-phenylbutoxy)prop-2-enoic acid?

The IUPAC name of (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-2-(4-phenylbutoxy)prop-2-enoic acid (CID 67583751) is (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-2-(4-phenylbutoxy)prop-2-enoic acid.

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

The canonical SMILES for (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-2-(4-phenylbutoxy)prop-2-enoic acid is O=C(O)/C(=C\c1cccc(CSc2c(Cl)cccc2Cl)n1)OCCCCc1ccccc1.

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

The InChIKey is RKOQHSZXFZKUMZ-XQNSMLJCSA-N. The full InChI is InChI=1S/C25H23Cl2NO3S/c26-21-13-7-14-22(27)24(21)32-17-20-12-6-11-19(28-20)16-23(25(29)30)31-15-5-4-10-18-8-2-1-3-9-18/h1-3,6-9,11-14,16H,4-5,10,15,17H2,(H,29,30)/b23-16+.

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

(E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-2-(4-phenylbutoxy)prop-2-enoic acid has a molecular weight of 488.44 g/mol, XLogP of 7.15, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-2-pyridinyl]-2-(4-phenylbutoxy)prop-2-enoic acid is sourced from PubChem (CID 67583751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).