5-[2-[4-[(2E)-2-[amino(cyclopropyl)methylidene]-3-(2,6-dichlorophenyl)but-3-enoxy]-2-chlorophenyl]cyclopropyl]pyridine-2-carboxylic acid

C29H25Cl3N2O3 — CID 145156935

About 5-[2-[4-[(2E)-2-[amino(cyclopropyl)methylidene]-3-(2,6-dichlorophenyl)but-3-enoxy]-2-chlorophenyl]cyclopropyl]pyridine-2-carboxylic acid

5-[2-[4-[(2E)-2-[amino(cyclopropyl)methylidene]-3-(2,6-dichlorophenyl)but-3-enoxy]-2-chlorophenyl]cyclopropyl]pyridine-2-carboxylic acid (PubChem CID 145156935) has the molecular formula C29H25Cl3N2O3 and a molecular weight of 555.89 g/mol. Its IUPAC name is 5-[2-[4-[(2E)-2-[amino(cyclopropyl)methylidene]-3-(2,6-dichlorophenyl)but-3-enoxy]-2-chlorophenyl]cyclopropyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[4-[(2E)-2-[amino(cyclopropyl)methylidene]-3-(2,6-dichlorophenyl)but-3-enoxy]-2-chlorophenyl]cyclopropyl]pyridine-2-carboxylic acid
• PubChem CID: 145156935
• Molecular Formula: C29H25Cl3N2O3
• Molecular Weight: 555.89 g/mol
• Exact Mass: 554.09
• IUPAC Name: 5-[2-[4-[(2E)-2-[amino(cyclopropyl)methylidene]-3-(2,6-dichlorophenyl)but-3-enoxy]-2-chlorophenyl]cyclopropyl]pyridine-2-carboxylic acid
• SMILES: C=C(/C(COc1ccc(C2CC2c2ccc(C(=O)O)nc2)c(Cl)c1)=C(\N)C1CC1)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C29H25Cl3N2O3/c1-15(27-23(30)3-2-4-24(27)31)22(28(33)16-5-6-16)14-37-18-8-9-19(25(32)11-18)21-12-20(21)17-7-10-26(29(35)36)34-13-17/h2-4,7-11,13,16,20-21H,1,5-6,12,14,33H2,(H,35,36)/b28-22-
• InChIKey: JSULUCDQLHUVEI-SLMZUGIISA-N
• XLogP: 7.73
• TPSA: 85.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.89
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(2E)-2-[amino(cyclopropyl)methylidene]-3-(2,6-dichlorophenyl)but-3-enoxy]-2-chlorophenyl]cyclopropyl]pyridine-2-carboxylic acid?

The IUPAC name of 5-[2-[4-[(2E)-2-[amino(cyclopropyl)methylidene]-3-(2,6-dichlorophenyl)but-3-enoxy]-2-chlorophenyl]cyclopropyl]pyridine-2-carboxylic acid (CID 145156935) is 5-[2-[4-[(2E)-2-[amino(cyclopropyl)methylidene]-3-(2,6-dichlorophenyl)but-3-enoxy]-2-chlorophenyl]cyclopropyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 5-[2-[4-[(2E)-2-[amino(cyclopropyl)methylidene]-3-(2,6-dichlorophenyl)but-3-enoxy]-2-chlorophenyl]cyclopropyl]pyridine-2-carboxylic acid?

The canonical SMILES for 5-[2-[4-[(2E)-2-[amino(cyclopropyl)methylidene]-3-(2,6-dichlorophenyl)but-3-enoxy]-2-chlorophenyl]cyclopropyl]pyridine-2-carboxylic acid is C=C(/C(COc1ccc(C2CC2c2ccc(C(=O)O)nc2)c(Cl)c1)=C(\N)C1CC1)c1c(Cl)cccc1Cl.

What is the InChIKey of 5-[2-[4-[(2E)-2-[amino(cyclopropyl)methylidene]-3-(2,6-dichlorophenyl)but-3-enoxy]-2-chlorophenyl]cyclopropyl]pyridine-2-carboxylic acid?

The InChIKey is JSULUCDQLHUVEI-SLMZUGIISA-N. The full InChI is InChI=1S/C29H25Cl3N2O3/c1-15(27-23(30)3-2-4-24(27)31)22(28(33)16-5-6-16)14-37-18-8-9-19(25(32)11-18)21-12-20(21)17-7-10-26(29(35)36)34-13-17/h2-4,7-11,13,16,20-21H,1,5-6,12,14,33H2,(H,35,36)/b28-22-.

What are the key properties of 5-[2-[4-[(2E)-2-[amino(cyclopropyl)methylidene]-3-(2,6-dichlorophenyl)but-3-enoxy]-2-chlorophenyl]cyclopropyl]pyridine-2-carboxylic acid?

5-[2-[4-[(2E)-2-[amino(cyclopropyl)methylidene]-3-(2,6-dichlorophenyl)but-3-enoxy]-2-chlorophenyl]cyclopropyl]pyridine-2-carboxylic acid has a molecular weight of 555.89 g/mol, XLogP of 7.73, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[(2E)-2-[amino(cyclopropyl)methylidene]-3-(2,6-dichlorophenyl)but-3-enoxy]-2-chlorophenyl]cyclopropyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 145156935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).