(Z)-2-[5-chloro-4-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-2-fluorobenzoyl]-3-ethoxyprop-2-enoic acid

C22H21Cl2FN2O5 — CID 175419155

About (Z)-2-[5-chloro-4-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-2-fluorobenzoyl]-3-ethoxyprop-2-enoic acid

(Z)-2-[5-chloro-4-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-2-fluorobenzoyl]-3-ethoxyprop-2-enoic acid (PubChem CID 175419155) has the molecular formula C22H21Cl2FN2O5 and a molecular weight of 483.32 g/mol. Its IUPAC name is (Z)-2-[5-chloro-4-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-2-fluorobenzoyl]-3-ethoxyprop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-2-[5-chloro-4-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-2-fluorobenzoyl]-3-ethoxyprop-2-enoic acid
• PubChem CID: 175419155
• Molecular Formula: C22H21Cl2FN2O5
• Molecular Weight: 483.32 g/mol
• Exact Mass: 482.08
• IUPAC Name: (Z)-2-[5-chloro-4-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-2-fluorobenzoyl]-3-ethoxyprop-2-enoic acid
• SMILES: CCO/C=C(\C(=O)O)C(=O)c1cc(Cl)c(N2CCC[C@@H]2COc2ncccc2Cl)cc1F
• InChI: InChI=1S/C22H21Cl2FN2O5/c1-2-31-12-15(22(29)30)20(28)14-9-17(24)19(10-18(14)25)27-8-4-5-13(27)11-32-21-16(23)6-3-7-26-21/h3,6-7,9-10,12-13H,2,4-5,8,11H2,1H3,(H,29,30)/b15-12-/t13-/m1/s1
• InChIKey: MZCXNWCEQGCJLK-DKXRRRNBSA-N
• XLogP: 4.76
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.32
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[5-chloro-4-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-2-fluorobenzoyl]-3-ethoxyprop-2-enoic acid?

The IUPAC name of (Z)-2-[5-chloro-4-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-2-fluorobenzoyl]-3-ethoxyprop-2-enoic acid (CID 175419155) is (Z)-2-[5-chloro-4-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-2-fluorobenzoyl]-3-ethoxyprop-2-enoic acid.

What is the SMILES notation for (Z)-2-[5-chloro-4-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-2-fluorobenzoyl]-3-ethoxyprop-2-enoic acid?

The canonical SMILES for (Z)-2-[5-chloro-4-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-2-fluorobenzoyl]-3-ethoxyprop-2-enoic acid is CCO/C=C(\C(=O)O)C(=O)c1cc(Cl)c(N2CCC[C@@H]2COc2ncccc2Cl)cc1F.

What is the InChIKey of (Z)-2-[5-chloro-4-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-2-fluorobenzoyl]-3-ethoxyprop-2-enoic acid?

The InChIKey is MZCXNWCEQGCJLK-DKXRRRNBSA-N. The full InChI is InChI=1S/C22H21Cl2FN2O5/c1-2-31-12-15(22(29)30)20(28)14-9-17(24)19(10-18(14)25)27-8-4-5-13(27)11-32-21-16(23)6-3-7-26-21/h3,6-7,9-10,12-13H,2,4-5,8,11H2,1H3,(H,29,30)/b15-12-/t13-/m1/s1.

What are the key properties of (Z)-2-[5-chloro-4-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-2-fluorobenzoyl]-3-ethoxyprop-2-enoic acid?

(Z)-2-[5-chloro-4-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-2-fluorobenzoyl]-3-ethoxyprop-2-enoic acid has a molecular weight of 483.32 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[5-chloro-4-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-2-fluorobenzoyl]-3-ethoxyprop-2-enoic acid is sourced from PubChem (CID 175419155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).