(E)-3-[6-[(3-aminophenyl)sulfanylmethyl]-3-[8-[4-(trifluoromethyl)phenyl]octoxy]-2-pyridinyl]prop-2-enoic acid

C30H33F3N2O3S — CID 14977961

About (E)-3-[6-[(3-aminophenyl)sulfanylmethyl]-3-[8-[4-(trifluoromethyl)phenyl]octoxy]-2-pyridinyl]prop-2-enoic acid

(E)-3-[6-[(3-aminophenyl)sulfanylmethyl]-3-[8-[4-(trifluoromethyl)phenyl]octoxy]-2-pyridinyl]prop-2-enoic acid (PubChem CID 14977961) has the molecular formula C30H33F3N2O3S and a molecular weight of 558.67 g/mol. Its IUPAC name is (E)-3-[6-[(3-aminophenyl)sulfanylmethyl]-3-[8-[4-(trifluoromethyl)phenyl]octoxy]-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[6-[(3-aminophenyl)sulfanylmethyl]-3-[8-[4-(trifluoromethyl)phenyl]octoxy]-2-pyridinyl]prop-2-enoic acid
• PubChem CID: 14977961
• Molecular Formula: C30H33F3N2O3S
• Molecular Weight: 558.67 g/mol
• Exact Mass: 558.22
• IUPAC Name: (E)-3-[6-[(3-aminophenyl)sulfanylmethyl]-3-[8-[4-(trifluoromethyl)phenyl]octoxy]-2-pyridinyl]prop-2-enoic acid
• SMILES: Nc1cccc(SCc2ccc(OCCCCCCCCc3ccc(C(F)(F)F)cc3)c(/C=C/C(=O)O)n2)c1
• InChI: InChI=1S/C30H33F3N2O3S/c31-30(32,33)23-13-11-22(12-14-23)8-5-3-1-2-4-6-19-38-28-17-15-25(35-27(28)16-18-29(36)37)21-39-26-10-7-9-24(34)20-26/h7,9-18,20H,1-6,8,19,21,34H2,(H,36,37)/b18-16+
• InChIKey: HUJKFQNHUISVON-FBMGVBCBSA-N
• XLogP: 8.03
• TPSA: 85.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.67
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[(3-aminophenyl)sulfanylmethyl]-3-[8-[4-(trifluoromethyl)phenyl]octoxy]-2-pyridinyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[6-[(3-aminophenyl)sulfanylmethyl]-3-[8-[4-(trifluoromethyl)phenyl]octoxy]-2-pyridinyl]prop-2-enoic acid (CID 14977961) is (E)-3-[6-[(3-aminophenyl)sulfanylmethyl]-3-[8-[4-(trifluoromethyl)phenyl]octoxy]-2-pyridinyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[6-[(3-aminophenyl)sulfanylmethyl]-3-[8-[4-(trifluoromethyl)phenyl]octoxy]-2-pyridinyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[6-[(3-aminophenyl)sulfanylmethyl]-3-[8-[4-(trifluoromethyl)phenyl]octoxy]-2-pyridinyl]prop-2-enoic acid is Nc1cccc(SCc2ccc(OCCCCCCCCc3ccc(C(F)(F)F)cc3)c(/C=C/C(=O)O)n2)c1.

What is the InChIKey of (E)-3-[6-[(3-aminophenyl)sulfanylmethyl]-3-[8-[4-(trifluoromethyl)phenyl]octoxy]-2-pyridinyl]prop-2-enoic acid?

The InChIKey is HUJKFQNHUISVON-FBMGVBCBSA-N. The full InChI is InChI=1S/C30H33F3N2O3S/c31-30(32,33)23-13-11-22(12-14-23)8-5-3-1-2-4-6-19-38-28-17-15-25(35-27(28)16-18-29(36)37)21-39-26-10-7-9-24(34)20-26/h7,9-18,20H,1-6,8,19,21,34H2,(H,36,37)/b18-16+.

What are the key properties of (E)-3-[6-[(3-aminophenyl)sulfanylmethyl]-3-[8-[4-(trifluoromethyl)phenyl]octoxy]-2-pyridinyl]prop-2-enoic acid?

(E)-3-[6-[(3-aminophenyl)sulfanylmethyl]-3-[8-[4-(trifluoromethyl)phenyl]octoxy]-2-pyridinyl]prop-2-enoic acid has a molecular weight of 558.67 g/mol, XLogP of 8.03, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[6-[(3-aminophenyl)sulfanylmethyl]-3-[8-[4-(trifluoromethyl)phenyl]octoxy]-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 14977961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).