2-butan-2-yl-4-[4-[4-[4-[[2-(2-chloro-4-phosphanylphenyl)-2-(pyridin-4-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;ethane

C40H48ClN6O4P — CID 144755062

About 2-butan-2-yl-4-[4-[4-[4-[[2-(2-chloro-4-phosphanylphenyl)-2-(pyridin-4-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;ethane

2-butan-2-yl-4-[4-[4-[4-[[2-(2-chloro-4-phosphanylphenyl)-2-(pyridin-4-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;ethane (PubChem CID 144755062) has the molecular formula C40H48ClN6O4P and a molecular weight of 743.29 g/mol. Its IUPAC name is 2-butan-2-yl-4-[4-[4-[4-[[2-(2-chloro-4-phosphanylphenyl)-2-(pyridin-4-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;ethane.

Molecular Properties

• Compound Name: 2-butan-2-yl-4-[4-[4-[4-[[2-(2-chloro-4-phosphanylphenyl)-2-(pyridin-4-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;ethane
• PubChem CID: 144755062
• Molecular Formula: C40H48ClN6O4P
• Molecular Weight: 743.29 g/mol
• Exact Mass: 742.32
• IUPAC Name: 2-butan-2-yl-4-[4-[4-[4-[[2-(2-chloro-4-phosphanylphenyl)-2-(pyridin-4-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;ethane
• SMILES: CC.CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cc6ccncc6)(c6ccc(P)cc6Cl)O5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C38H42ClN6O4P.C2H6/c1-3-27(2)45-37(46)44(26-41-45)31-6-4-29(5-7-31)42-18-20-43(21-19-42)30-8-10-32(11-9-30)47-24-33-25-48-38(49-33,23-28-14-16-40-17-15-28)35-13-12-34(50)22-36(35)39;1-2/h4-17,22,26-27,33H,3,18-21,23-25,50H2,1-2H3;1-2H3
• InChIKey: ORDOKZQQNGCVHQ-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 86.88 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.29
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-4-[4-[4-[4-[[2-(2-chloro-4-phosphanylphenyl)-2-(pyridin-4-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;ethane?

The IUPAC name of 2-butan-2-yl-4-[4-[4-[4-[[2-(2-chloro-4-phosphanylphenyl)-2-(pyridin-4-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;ethane (CID 144755062) is 2-butan-2-yl-4-[4-[4-[4-[[2-(2-chloro-4-phosphanylphenyl)-2-(pyridin-4-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;ethane.

What is the SMILES notation for 2-butan-2-yl-4-[4-[4-[4-[[2-(2-chloro-4-phosphanylphenyl)-2-(pyridin-4-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;ethane?

The canonical SMILES for 2-butan-2-yl-4-[4-[4-[4-[[2-(2-chloro-4-phosphanylphenyl)-2-(pyridin-4-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;ethane is CC.CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cc6ccncc6)(c6ccc(P)cc6Cl)O5)cc4)CC3)cc2)c1=O.

What is the InChIKey of 2-butan-2-yl-4-[4-[4-[4-[[2-(2-chloro-4-phosphanylphenyl)-2-(pyridin-4-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;ethane?

The InChIKey is ORDOKZQQNGCVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42ClN6O4P.C2H6/c1-3-27(2)45-37(46)44(26-41-45)31-6-4-29(5-7-31)42-18-20-43(21-19-42)30-8-10-32(11-9-30)47-24-33-25-48-38(49-33,23-28-14-16-40-17-15-28)35-13-12-34(50)22-36(35)39;1-2/h4-17,22,26-27,33H,3,18-21,23-25,50H2,1-2H3;1-2H3.

What are the key properties of 2-butan-2-yl-4-[4-[4-[4-[[2-(2-chloro-4-phosphanylphenyl)-2-(pyridin-4-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;ethane?

2-butan-2-yl-4-[4-[4-[4-[[2-(2-chloro-4-phosphanylphenyl)-2-(pyridin-4-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;ethane has a molecular weight of 743.29 g/mol, XLogP of 6.80, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butan-2-yl-4-[4-[4-[4-[[2-(2-chloro-4-phosphanylphenyl)-2-(pyridin-4-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;ethane is sourced from PubChem (CID 144755062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).