1-[7-tert-butyl-5-(4-chloro-3-phosphanylphenyl)furo[3,2-b]pyridin-2-yl]-2-methylpropan-1-one;fluoro 5,5-dimethyl-3-propylhexanoate

C32H44ClFNO4P — CID 142311353

About 1-[7-tert-butyl-5-(4-chloro-3-phosphanylphenyl)furo[3,2-b]pyridin-2-yl]-2-methylpropan-1-one;fluoro 5,5-dimethyl-3-propylhexanoate

1-[7-tert-butyl-5-(4-chloro-3-phosphanylphenyl)furo[3,2-b]pyridin-2-yl]-2-methylpropan-1-one;fluoro 5,5-dimethyl-3-propylhexanoate (PubChem CID 142311353) has the molecular formula C32H44ClFNO4P and a molecular weight of 592.13 g/mol. Its IUPAC name is 1-[7-tert-butyl-5-(4-chloro-3-phosphanylphenyl)furo[3,2-b]pyridin-2-yl]-2-methylpropan-1-one;fluoro 5,5-dimethyl-3-propylhexanoate.

Molecular Properties

• Compound Name: 1-[7-tert-butyl-5-(4-chloro-3-phosphanylphenyl)furo[3,2-b]pyridin-2-yl]-2-methylpropan-1-one;fluoro 5,5-dimethyl-3-propylhexanoate
• PubChem CID: 142311353
• Molecular Formula: C32H44ClFNO4P
• Molecular Weight: 592.13 g/mol
• Exact Mass: 591.27
• IUPAC Name: 1-[7-tert-butyl-5-(4-chloro-3-phosphanylphenyl)furo[3,2-b]pyridin-2-yl]-2-methylpropan-1-one;fluoro 5,5-dimethyl-3-propylhexanoate
• SMILES: CC(C)C(=O)c1cc2nc(-c3ccc(Cl)c(P)c3)cc(C(C)(C)C)c2o1.CCCC(CC(=O)OF)CC(C)(C)C
• InChI: InChI=1S/C21H23ClNO2P.C11H21FO2/c1-11(2)19(24)17-10-16-20(25-17)13(21(3,4)5)9-15(23-16)12-6-7-14(22)18(26)8-12;1-5-6-9(7-10(13)14-12)8-11(2,3)4/h6-11H,26H2,1-5H3;9H,5-8H2,1-4H3
• InChIKey: HTOWIEFOKPCVEU-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 69.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.13
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[7-tert-butyl-5-(4-chloro-3-phosphanylphenyl)furo[3,2-b]pyridin-2-yl]-2-methylpropan-1-one;fluoro 5,5-dimethyl-3-propylhexanoate?

The IUPAC name of 1-[7-tert-butyl-5-(4-chloro-3-phosphanylphenyl)furo[3,2-b]pyridin-2-yl]-2-methylpropan-1-one;fluoro 5,5-dimethyl-3-propylhexanoate (CID 142311353) is 1-[7-tert-butyl-5-(4-chloro-3-phosphanylphenyl)furo[3,2-b]pyridin-2-yl]-2-methylpropan-1-one;fluoro 5,5-dimethyl-3-propylhexanoate.

What is the SMILES notation for 1-[7-tert-butyl-5-(4-chloro-3-phosphanylphenyl)furo[3,2-b]pyridin-2-yl]-2-methylpropan-1-one;fluoro 5,5-dimethyl-3-propylhexanoate?

The canonical SMILES for 1-[7-tert-butyl-5-(4-chloro-3-phosphanylphenyl)furo[3,2-b]pyridin-2-yl]-2-methylpropan-1-one;fluoro 5,5-dimethyl-3-propylhexanoate is CC(C)C(=O)c1cc2nc(-c3ccc(Cl)c(P)c3)cc(C(C)(C)C)c2o1.CCCC(CC(=O)OF)CC(C)(C)C.

What is the InChIKey of 1-[7-tert-butyl-5-(4-chloro-3-phosphanylphenyl)furo[3,2-b]pyridin-2-yl]-2-methylpropan-1-one;fluoro 5,5-dimethyl-3-propylhexanoate?

The InChIKey is HTOWIEFOKPCVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClNO2P.C11H21FO2/c1-11(2)19(24)17-10-16-20(25-17)13(21(3,4)5)9-15(23-16)12-6-7-14(22)18(26)8-12;1-5-6-9(7-10(13)14-12)8-11(2,3)4/h6-11H,26H2,1-5H3;9H,5-8H2,1-4H3.

What are the key properties of 1-[7-tert-butyl-5-(4-chloro-3-phosphanylphenyl)furo[3,2-b]pyridin-2-yl]-2-methylpropan-1-one;fluoro 5,5-dimethyl-3-propylhexanoate?

1-[7-tert-butyl-5-(4-chloro-3-phosphanylphenyl)furo[3,2-b]pyridin-2-yl]-2-methylpropan-1-one;fluoro 5,5-dimethyl-3-propylhexanoate has a molecular weight of 592.13 g/mol, XLogP of 9.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-tert-butyl-5-(4-chloro-3-phosphanylphenyl)furo[3,2-b]pyridin-2-yl]-2-methylpropan-1-one;fluoro 5,5-dimethyl-3-propylhexanoate is sourced from PubChem (CID 142311353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).