2-[2-(3-methylphenyl)-3-[(2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxy]-5-pentylphenoxy]-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinane 2-oxide

C34H38N2O8P2 — CID 155575502

IUPAC2-[2-(3-methylphenyl)-3-[(2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxy]-5-pentylphenoxy]-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESCCCCCc1cc(OP2(=O)OCCC(c3ccncc3)O2)c(-c2cccc(C)c2)c(OP2(=O)OCCC(c3ccncc3)O2)c1
InChIInChI=1S/C34H38N2O8P2/c1-3-4-5-8-26-23-32(43-45(37)39-20-14-30(41-45)27-10-16-35-17-11-27)34(29-9-6-7-25(2)22-29)33(24-26)44-46(38)40-21-15-31(42-46)28-12-18-36-19-13-28/h6-7,9-13,16-19,22-24,30-31H,3-5,8,14-15,20-21H2,1-2H3
InChIKeyHRRJHGOLMZEVRV-UHFFFAOYSA-N
MW664.63 g/mol
LogP9.51
Rot. Bonds11

About 2-[2-(3-methylphenyl)-3-[(2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxy]-5-pentylphenoxy]-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinane 2-oxide

2-[2-(3-methylphenyl)-3-[(2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxy]-5-pentylphenoxy]-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinane 2-oxide (PubChem CID 155575502) has the molecular formula C34H38N2O8P2 and a molecular weight of 664.63 g/mol. Its IUPAC name is 2-[2-(3-methylphenyl)-3-[(2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxy]-5-pentylphenoxy]-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinane 2-oxide.

Molecular Properties

Compound Name2-[2-(3-methylphenyl)-3-[(2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxy]-5-pentylphenoxy]-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinane 2-oxide
PubChem CID155575502
Molecular FormulaC34H38N2O8P2
Molecular Weight664.63 g/mol
Exact Mass664.21
IUPAC Name2-[2-(3-methylphenyl)-3-[(2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxy]-5-pentylphenoxy]-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinane 2-oxide
SMILESCCCCCc1cc(OP2(=O)OCCC(c3ccncc3)O2)c(-c2cccc(C)c2)c(OP2(=O)OCCC(c3ccncc3)O2)c1
InChIInChI=1S/C34H38N2O8P2/c1-3-4-5-8-26-23-32(43-45(37)39-20-14-30(41-45)27-10-16-35-17-11-27)34(29-9-6-7-25(2)22-29)33(24-26)44-46(38)40-21-15-31(42-46)28-12-18-36-19-13-28/h6-7,9-13,16-19,22-24,30-31H,3-5,8,14-15,20-21H2,1-2H3
InChIKeyHRRJHGOLMZEVRV-UHFFFAOYSA-N
XLogP9.51
TPSA115.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.63
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[2-(3-methylphenyl)-3-[(2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxy]-5-pentylphenoxy]-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinane 2-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylphenyl)-3-[(2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxy]-5-pentylphenoxy]-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinane 2-oxide?
The IUPAC name of 2-[2-(3-methylphenyl)-3-[(2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxy]-5-pentylphenoxy]-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinane 2-oxide (CID 155575502) is 2-[2-(3-methylphenyl)-3-[(2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxy]-5-pentylphenoxy]-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinane 2-oxide.
What is the SMILES notation for 2-[2-(3-methylphenyl)-3-[(2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxy]-5-pentylphenoxy]-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinane 2-oxide?
The canonical SMILES for 2-[2-(3-methylphenyl)-3-[(2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxy]-5-pentylphenoxy]-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinane 2-oxide is CCCCCc1cc(OP2(=O)OCCC(c3ccncc3)O2)c(-c2cccc(C)c2)c(OP2(=O)OCCC(c3ccncc3)O2)c1.
What is the InChIKey of 2-[2-(3-methylphenyl)-3-[(2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxy]-5-pentylphenoxy]-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinane 2-oxide?
The InChIKey is HRRJHGOLMZEVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O8P2/c1-3-4-5-8-26-23-32(43-45(37)39-20-14-30(41-45)27-10-16-35-17-11-27)34(29-9-6-7-25(2)22-29)33(24-26)44-46(38)40-21-15-31(42-46)28-12-18-36-19-13-28/h6-7,9-13,16-19,22-24,30-31H,3-5,8,14-15,20-21H2,1-2H3.
What are the key properties of 2-[2-(3-methylphenyl)-3-[(2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxy]-5-pentylphenoxy]-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinane 2-oxide?
2-[2-(3-methylphenyl)-3-[(2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxy]-5-pentylphenoxy]-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinane 2-oxide has a molecular weight of 664.63 g/mol, XLogP of 9.51, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylphenyl)-3-[(2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl)oxy]-5-pentylphenoxy]-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinane 2-oxide is sourced from PubChem (CID 155575502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).