1-[6-(2-hydroxy-3-phenoxypropoxy)-8-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)naphthalen-2-yl]oxy-3-phenoxypropan-2-ol;tetrakis(2-(phenoxymethyl)oxirane);propane

C88H107O16P — CID 160852317

IUPAC1-[6-(2-hydroxy-3-phenoxypropoxy)-8-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)naphthalen-2-yl]oxy-3-phenoxypropan-2-ol;tetrakis(2-(phenoxymethyl)oxirane);propane
SMILESCCC.CCC.CCC.CCC.O=P1(c2cc(OCC(O)COc3ccccc3)cc3ccc(OCC(O)COc4ccccc4)cc23)Oc2ccccc2-c2ccccc21.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1
InChIInChI=1S/C40H35O8P.4C9H10O2.4C3H8/c41-29(24-44-31-11-3-1-4-12-31)26-46-33-20-19-28-21-34(47-27-30(42)25-45-32-13-5-2-6-14-32)23-40(37(28)22-33)49(43)39-18-10-8-16-36(39)35-15-7-9-17-38(35)48-49;4*1-2-4-8(5-3-1)10-6-9-7-11-9;4*1-3-2/h1-23,29-30,41-42H,24-27H2;4*1-5,9H,6-7H2;4*3H2,1-2H3
InChIKeySJKNIDKBQKORIB-UHFFFAOYSA-N
MW1451.78 g/mol
LogP18.29
Rot. Bonds25

About 1-[6-(2-hydroxy-3-phenoxypropoxy)-8-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)naphthalen-2-yl]oxy-3-phenoxypropan-2-ol;tetrakis(2-(phenoxymethyl)oxirane);propane

1-[6-(2-hydroxy-3-phenoxypropoxy)-8-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)naphthalen-2-yl]oxy-3-phenoxypropan-2-ol;tetrakis(2-(phenoxymethyl)oxirane);propane (PubChem CID 160852317) has the molecular formula C88H107O16P and a molecular weight of 1451.78 g/mol. Its IUPAC name is 1-[6-(2-hydroxy-3-phenoxypropoxy)-8-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)naphthalen-2-yl]oxy-3-phenoxypropan-2-ol;tetrakis(2-(phenoxymethyl)oxirane);propane.

Molecular Properties

Compound Name1-[6-(2-hydroxy-3-phenoxypropoxy)-8-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)naphthalen-2-yl]oxy-3-phenoxypropan-2-ol;tetrakis(2-(phenoxymethyl)oxirane);propane
PubChem CID160852317
Molecular FormulaC88H107O16P
Molecular Weight1451.78 g/mol
Exact Mass1450.73
IUPAC Name1-[6-(2-hydroxy-3-phenoxypropoxy)-8-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)naphthalen-2-yl]oxy-3-phenoxypropan-2-ol;tetrakis(2-(phenoxymethyl)oxirane);propane
SMILESCCC.CCC.CCC.CCC.O=P1(c2cc(OCC(O)COc3ccccc3)cc3ccc(OCC(O)COc4ccccc4)cc23)Oc2ccccc2-c2ccccc21.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1
InChIInChI=1S/C40H35O8P.4C9H10O2.4C3H8/c41-29(24-44-31-11-3-1-4-12-31)26-46-33-20-19-28-21-34(47-27-30(42)25-45-32-13-5-2-6-14-32)23-40(37(28)22-33)49(43)39-18-10-8-16-36(39)35-15-7-9-17-38(35)48-49;4*1-2-4-8(5-3-1)10-6-9-7-11-9;4*1-3-2/h1-23,29-30,41-42H,24-27H2;4*1-5,9H,6-7H2;4*3H2,1-2H3
InChIKeySJKNIDKBQKORIB-UHFFFAOYSA-N
XLogP18.29
TPSA190.72 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001451.78
LogP ≤ 518.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-[6-(2-hydroxy-3-phenoxypropoxy)-8-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)naphthalen-2-yl]oxy-3-phenoxypropan-2-ol;tetrakis(2-(phenoxymethyl)oxirane);propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[[4-(oxiran-2-ylmethoxy)phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
CID 129290034
1,3-bis[4-(oxiran-2-ylmethoxy)phenoxy]propan-2-ol
CID 59079287
(2-hydroxy-3-phenoxypropyl) prop-2-enoate;2-(phenoxymethyl)oxirane;propane
CID 91150847
1,3-bis[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-phenylethyl]phenoxy]propan-2-ol
CID 118685638
1,3-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]propan-2-ol
CID 54276038
[4-[9-(oxiran-2-yl)nonanoyloxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl] 9-(oxiran-2-yl)nonanoate
CID 101428101
(2S)-2-(naphthalen-2-yloxymethyl)oxirane
CID 726163
1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 159105635
1,1'-biphenyl;2-(phenoxymethyl)oxirane;propane
CID 90797707
ethane;(2S)-2-(phenoxymethyl)oxirane
CID 164913694
ethane;tetrakis(2-(phenoxymethyl)oxirane)
CID 160621496
1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;methane
CID 158673985

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-hydroxy-3-phenoxypropoxy)-8-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)naphthalen-2-yl]oxy-3-phenoxypropan-2-ol;tetrakis(2-(phenoxymethyl)oxirane);propane?
The IUPAC name of 1-[6-(2-hydroxy-3-phenoxypropoxy)-8-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)naphthalen-2-yl]oxy-3-phenoxypropan-2-ol;tetrakis(2-(phenoxymethyl)oxirane);propane (CID 160852317) is 1-[6-(2-hydroxy-3-phenoxypropoxy)-8-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)naphthalen-2-yl]oxy-3-phenoxypropan-2-ol;tetrakis(2-(phenoxymethyl)oxirane);propane.
What is the SMILES notation for 1-[6-(2-hydroxy-3-phenoxypropoxy)-8-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)naphthalen-2-yl]oxy-3-phenoxypropan-2-ol;tetrakis(2-(phenoxymethyl)oxirane);propane?
The canonical SMILES for 1-[6-(2-hydroxy-3-phenoxypropoxy)-8-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)naphthalen-2-yl]oxy-3-phenoxypropan-2-ol;tetrakis(2-(phenoxymethyl)oxirane);propane is CCC.CCC.CCC.CCC.O=P1(c2cc(OCC(O)COc3ccccc3)cc3ccc(OCC(O)COc4ccccc4)cc23)Oc2ccccc2-c2ccccc21.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.
What is the InChIKey of 1-[6-(2-hydroxy-3-phenoxypropoxy)-8-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)naphthalen-2-yl]oxy-3-phenoxypropan-2-ol;tetrakis(2-(phenoxymethyl)oxirane);propane?
The InChIKey is SJKNIDKBQKORIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35O8P.4C9H10O2.4C3H8/c41-29(24-44-31-11-3-1-4-12-31)26-46-33-20-19-28-21-34(47-27-30(42)25-45-32-13-5-2-6-14-32)23-40(37(28)22-33)49(43)39-18-10-8-16-36(39)35-15-7-9-17-38(35)48-49;4*1-2-4-8(5-3-1)10-6-9-7-11-9;4*1-3-2/h1-23,29-30,41-42H,24-27H2;4*1-5,9H,6-7H2;4*3H2,1-2H3.
What are the key properties of 1-[6-(2-hydroxy-3-phenoxypropoxy)-8-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)naphthalen-2-yl]oxy-3-phenoxypropan-2-ol;tetrakis(2-(phenoxymethyl)oxirane);propane?
1-[6-(2-hydroxy-3-phenoxypropoxy)-8-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)naphthalen-2-yl]oxy-3-phenoxypropan-2-ol;tetrakis(2-(phenoxymethyl)oxirane);propane has a molecular weight of 1451.78 g/mol, XLogP of 18.29, 25 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-hydroxy-3-phenoxypropoxy)-8-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)naphthalen-2-yl]oxy-3-phenoxypropan-2-ol;tetrakis(2-(phenoxymethyl)oxirane);propane is sourced from PubChem (CID 160852317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).