[3-[(2-chloro-4-phosphanylphenyl)methoxy]-6-fluoro-2-phosphanylphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;ethane

C27H34ClFN2O2P2 — CID 143384840

About [3-[(2-chloro-4-phosphanylphenyl)methoxy]-6-fluoro-2-phosphanylphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;ethane

[3-[(2-chloro-4-phosphanylphenyl)methoxy]-6-fluoro-2-phosphanylphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;ethane (PubChem CID 143384840) has the molecular formula C27H34ClFN2O2P2 and a molecular weight of 534.98 g/mol. Its IUPAC name is [3-[(2-chloro-4-phosphanylphenyl)methoxy]-6-fluoro-2-phosphanylphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;ethane.

Molecular Properties

• Compound Name: [3-[(2-chloro-4-phosphanylphenyl)methoxy]-6-fluoro-2-phosphanylphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;ethane
• PubChem CID: 143384840
• Molecular Formula: C27H34ClFN2O2P2
• Molecular Weight: 534.98 g/mol
• Exact Mass: 534.18
• IUPAC Name: [3-[(2-chloro-4-phosphanylphenyl)methoxy]-6-fluoro-2-phosphanylphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;ethane
• SMILES: CC.CC.CC.O=C(c1c(F)ccc(OCc2ccc(P)cc2Cl)c1P)c1c[nH]c2ncccc12
• InChI: InChI=1S/C21H16ClFN2O2P2.3C2H6/c22-15-8-12(28)4-3-11(15)10-27-17-6-5-16(23)18(20(17)29)19(26)14-9-25-21-13(14)2-1-7-24-21;3*1-2/h1-9H,10,28-29H2,(H,24,25);3*1-2H3
• InChIKey: BFKVYKQVDGXASU-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 54.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.98
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(2-chloro-4-phosphanylphenyl)methoxy]-6-fluoro-2-phosphanylphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;ethane?

The IUPAC name of [3-[(2-chloro-4-phosphanylphenyl)methoxy]-6-fluoro-2-phosphanylphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;ethane (CID 143384840) is [3-[(2-chloro-4-phosphanylphenyl)methoxy]-6-fluoro-2-phosphanylphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;ethane.

What is the SMILES notation for [3-[(2-chloro-4-phosphanylphenyl)methoxy]-6-fluoro-2-phosphanylphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;ethane?

The canonical SMILES for [3-[(2-chloro-4-phosphanylphenyl)methoxy]-6-fluoro-2-phosphanylphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;ethane is CC.CC.CC.O=C(c1c(F)ccc(OCc2ccc(P)cc2Cl)c1P)c1c[nH]c2ncccc12.

What is the InChIKey of [3-[(2-chloro-4-phosphanylphenyl)methoxy]-6-fluoro-2-phosphanylphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;ethane?

The InChIKey is BFKVYKQVDGXASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN2O2P2.3C2H6/c22-15-8-12(28)4-3-11(15)10-27-17-6-5-16(23)18(20(17)29)19(26)14-9-25-21-13(14)2-1-7-24-21;3*1-2/h1-9H,10,28-29H2,(H,24,25);3*1-2H3.

What are the key properties of [3-[(2-chloro-4-phosphanylphenyl)methoxy]-6-fluoro-2-phosphanylphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;ethane?

[3-[(2-chloro-4-phosphanylphenyl)methoxy]-6-fluoro-2-phosphanylphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;ethane has a molecular weight of 534.98 g/mol, XLogP of 7.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2-chloro-4-phosphanylphenyl)methoxy]-6-fluoro-2-phosphanylphenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;ethane is sourced from PubChem (CID 143384840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).