tris[1-[5-(3-hydroxyphenyl)pentanoyl]azetidin-3-yl] phosphate

C42H54N3O10P — CID 156692816

IUPACtris[1-[5-(3-hydroxyphenyl)pentanoyl]azetidin-3-yl] phosphate
SMILESO=C(CCCCc1cccc(O)c1)N1CC(OP(=O)(OC2CN(C(=O)CCCCc3cccc(O)c3)C2)OC2CN(C(=O)CCCCc3cccc(O)c3)C2)C1
InChIInChI=1S/C42H54N3O10P/c46-34-16-7-13-31(22-34)10-1-4-19-40(49)43-25-37(26-43)53-56(52,54-38-27-44(28-38)41(50)20-5-2-11-32-14-8-17-35(47)23-32)55-39-29-45(30-39)42(51)21-6-3-12-33-15-9-18-36(48)24-33/h7-9,13-18,22-24,37-39,46-48H,1-6,10-12,19-21,25-30H2
InChIKeyYQOBGOJQPCEJAI-UHFFFAOYSA-N
MW791.88 g/mol
LogP6.13
Rot. Bonds21

About tris[1-[5-(3-hydroxyphenyl)pentanoyl]azetidin-3-yl] phosphate

tris[1-[5-(3-hydroxyphenyl)pentanoyl]azetidin-3-yl] phosphate (PubChem CID 156692816) has the molecular formula C42H54N3O10P and a molecular weight of 791.88 g/mol. Its IUPAC name is tris[1-[5-(3-hydroxyphenyl)pentanoyl]azetidin-3-yl] phosphate.

Molecular Properties

Compound Nametris[1-[5-(3-hydroxyphenyl)pentanoyl]azetidin-3-yl] phosphate
PubChem CID156692816
Molecular FormulaC42H54N3O10P
Molecular Weight791.88 g/mol
Exact Mass791.35
IUPAC Nametris[1-[5-(3-hydroxyphenyl)pentanoyl]azetidin-3-yl] phosphate
SMILESO=C(CCCCc1cccc(O)c1)N1CC(OP(=O)(OC2CN(C(=O)CCCCc3cccc(O)c3)C2)OC2CN(C(=O)CCCCc3cccc(O)c3)C2)C1
InChIInChI=1S/C42H54N3O10P/c46-34-16-7-13-31(22-34)10-1-4-19-40(49)43-25-37(26-43)53-56(52,54-38-27-44(28-38)41(50)20-5-2-11-32-14-8-17-35(47)23-32)55-39-29-45(30-39)42(51)21-6-3-12-33-15-9-18-36(48)24-33/h7-9,13-18,22-24,37-39,46-48H,1-6,10-12,19-21,25-30H2
InChIKeyYQOBGOJQPCEJAI-UHFFFAOYSA-N
XLogP6.13
TPSA166.38 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.88
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris[1-[5-(3-hydroxyphenyl)pentanoyl]azetidin-3-yl] phosphate?
The IUPAC name of tris[1-[5-(3-hydroxyphenyl)pentanoyl]azetidin-3-yl] phosphate (CID 156692816) is tris[1-[5-(3-hydroxyphenyl)pentanoyl]azetidin-3-yl] phosphate.
What is the SMILES notation for tris[1-[5-(3-hydroxyphenyl)pentanoyl]azetidin-3-yl] phosphate?
The canonical SMILES for tris[1-[5-(3-hydroxyphenyl)pentanoyl]azetidin-3-yl] phosphate is O=C(CCCCc1cccc(O)c1)N1CC(OP(=O)(OC2CN(C(=O)CCCCc3cccc(O)c3)C2)OC2CN(C(=O)CCCCc3cccc(O)c3)C2)C1.
What is the InChIKey of tris[1-[5-(3-hydroxyphenyl)pentanoyl]azetidin-3-yl] phosphate?
The InChIKey is YQOBGOJQPCEJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54N3O10P/c46-34-16-7-13-31(22-34)10-1-4-19-40(49)43-25-37(26-43)53-56(52,54-38-27-44(28-38)41(50)20-5-2-11-32-14-8-17-35(47)23-32)55-39-29-45(30-39)42(51)21-6-3-12-33-15-9-18-36(48)24-33/h7-9,13-18,22-24,37-39,46-48H,1-6,10-12,19-21,25-30H2.
What are the key properties of tris[1-[5-(3-hydroxyphenyl)pentanoyl]azetidin-3-yl] phosphate?
tris[1-[5-(3-hydroxyphenyl)pentanoyl]azetidin-3-yl] phosphate has a molecular weight of 791.88 g/mol, XLogP of 6.13, 21 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris[1-[5-(3-hydroxyphenyl)pentanoyl]azetidin-3-yl] phosphate is sourced from PubChem (CID 156692816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).