4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoic acid;ethyl 4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoate

C34H30Cl2F2N2O6 — CID 160644590

About 4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoic acid;ethyl 4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoate

4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoic acid;ethyl 4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoate (PubChem CID 160644590) has the molecular formula C34H30Cl2F2N2O6 and a molecular weight of 671.52 g/mol. Its IUPAC name is 4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoic acid;ethyl 4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoate.

Molecular Properties

• Compound Name: 4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoic acid;ethyl 4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoate
• PubChem CID: 160644590
• Molecular Formula: C34H30Cl2F2N2O6
• Molecular Weight: 671.52 g/mol
• Exact Mass: 670.14
• IUPAC Name: 4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoic acid;ethyl 4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoate
• SMILES: CCOC(=O)CCC(C(=O)c1ccc(F)cc1)c1cccnc1Cl.O=C(O)CCC(C(=O)c1ccc(F)cc1)c1cccnc1Cl
• InChI: InChI=1S/C18H17ClFNO3.C16H13ClFNO3/c1-2-24-16(22)10-9-14(15-4-3-11-21-18(15)19)17(23)12-5-7-13(20)8-6-12;17-16-13(2-1-9-19-16)12(7-8-14(20)21)15(22)10-3-5-11(18)6-4-10/h3-8,11,14H,2,9-10H2,1H3;1-6,9,12H,7-8H2,(H,20,21)
• InChIKey: RJPUXHGEPBOPAM-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 123.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.52
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoic acid;ethyl 4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoate?

The IUPAC name of 4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoic acid;ethyl 4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoate (CID 160644590) is 4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoic acid;ethyl 4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoate.

What is the SMILES notation for 4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoic acid;ethyl 4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoate?

The canonical SMILES for 4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoic acid;ethyl 4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoate is CCOC(=O)CCC(C(=O)c1ccc(F)cc1)c1cccnc1Cl.O=C(O)CCC(C(=O)c1ccc(F)cc1)c1cccnc1Cl.

What is the InChIKey of 4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoic acid;ethyl 4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoate?

The InChIKey is RJPUXHGEPBOPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO3.C16H13ClFNO3/c1-2-24-16(22)10-9-14(15-4-3-11-21-18(15)19)17(23)12-5-7-13(20)8-6-12;17-16-13(2-1-9-19-16)12(7-8-14(20)21)15(22)10-3-5-11(18)6-4-10/h3-8,11,14H,2,9-10H2,1H3;1-6,9,12H,7-8H2,(H,20,21).

What are the key properties of 4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoic acid;ethyl 4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoate?

4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoic acid;ethyl 4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoate has a molecular weight of 671.52 g/mol, XLogP of 7.89, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoic acid;ethyl 4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoate is sourced from PubChem (CID 160644590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).