3-[4-(2-acetyloxy-3-propan-2-yloxypropoxy)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enoic acid

C23H23ClF3NO7 — CID 68548202

About 3-[4-(2-acetyloxy-3-propan-2-yloxypropoxy)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enoic acid

3-[4-(2-acetyloxy-3-propan-2-yloxypropoxy)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enoic acid (PubChem CID 68548202) has the molecular formula C23H23ClF3NO7 and a molecular weight of 517.88 g/mol. Its IUPAC name is 3-[4-(2-acetyloxy-3-propan-2-yloxypropoxy)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[4-(2-acetyloxy-3-propan-2-yloxypropoxy)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enoic acid
• PubChem CID: 68548202
• Molecular Formula: C23H23ClF3NO7
• Molecular Weight: 517.88 g/mol
• Exact Mass: 517.11
• IUPAC Name: 3-[4-(2-acetyloxy-3-propan-2-yloxypropoxy)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enoic acid
• SMILES: CC(=O)OC(COc1ccc(C=CC(=O)O)c(Oc2ncc(C(F)(F)F)cc2Cl)c1)COC(C)C
• InChI: InChI=1S/C23H23ClF3NO7/c1-13(2)32-11-18(34-14(3)29)12-33-17-6-4-15(5-7-21(30)31)20(9-17)35-22-19(24)8-16(10-28-22)23(25,26)27/h4-10,13,18H,11-12H2,1-3H3,(H,30,31)
• InChIKey: XGIRSSSKXOTVKE-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 104.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.88
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-acetyloxy-3-propan-2-yloxypropoxy)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enoic acid?

The IUPAC name of 3-[4-(2-acetyloxy-3-propan-2-yloxypropoxy)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enoic acid (CID 68548202) is 3-[4-(2-acetyloxy-3-propan-2-yloxypropoxy)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enoic acid.

What is the SMILES notation for 3-[4-(2-acetyloxy-3-propan-2-yloxypropoxy)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enoic acid?

The canonical SMILES for 3-[4-(2-acetyloxy-3-propan-2-yloxypropoxy)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enoic acid is CC(=O)OC(COc1ccc(C=CC(=O)O)c(Oc2ncc(C(F)(F)F)cc2Cl)c1)COC(C)C.

What is the InChIKey of 3-[4-(2-acetyloxy-3-propan-2-yloxypropoxy)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enoic acid?

The InChIKey is XGIRSSSKXOTVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3NO7/c1-13(2)32-11-18(34-14(3)29)12-33-17-6-4-15(5-7-21(30)31)20(9-17)35-22-19(24)8-16(10-28-22)23(25,26)27/h4-10,13,18H,11-12H2,1-3H3,(H,30,31).

What are the key properties of 3-[4-(2-acetyloxy-3-propan-2-yloxypropoxy)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enoic acid?

3-[4-(2-acetyloxy-3-propan-2-yloxypropoxy)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enoic acid has a molecular weight of 517.88 g/mol, XLogP of 5.38, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2-acetyloxy-3-propan-2-yloxypropoxy)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 68548202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).