methyl bis[3-[[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-phenylmethyl]amino]propyl] phosphate

C45H45N2O8P3 — CID 177077133

IUPACmethyl bis[3-[[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-phenylmethyl]amino]propyl] phosphate
SMILESCOP(=O)(OCCCNC(c1ccccc1)P1(=O)Oc2ccccc2-c2ccccc21)OCCCNC(c1ccccc1)P1(=O)Oc2ccccc2-c2ccccc21
InChIInChI=1S/C45H45N2O8P3/c1-51-58(50,52-32-16-30-46-44(34-18-4-2-5-19-34)56(48)42-28-14-10-24-38(42)36-22-8-12-26-40(36)54-56)53-33-17-31-47-45(35-20-6-3-7-21-35)57(49)43-29-15-11-25-39(43)37-23-9-13-27-41(37)55-57/h2-15,18-29,44-47H,16-17,30-33H2,1H3
InChIKeyTZZKWMYZEPKFIA-UHFFFAOYSA-N
MW834.78 g/mol
LogP10.46
Rot. Bonds17

About methyl bis[3-[[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-phenylmethyl]amino]propyl] phosphate

methyl bis[3-[[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-phenylmethyl]amino]propyl] phosphate (PubChem CID 177077133) has the molecular formula C45H45N2O8P3 and a molecular weight of 834.78 g/mol. Its IUPAC name is methyl bis[3-[[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-phenylmethyl]amino]propyl] phosphate.

Molecular Properties

Compound Namemethyl bis[3-[[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-phenylmethyl]amino]propyl] phosphate
PubChem CID177077133
Molecular FormulaC45H45N2O8P3
Molecular Weight834.78 g/mol
Exact Mass834.24
IUPAC Namemethyl bis[3-[[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-phenylmethyl]amino]propyl] phosphate
SMILESCOP(=O)(OCCCNC(c1ccccc1)P1(=O)Oc2ccccc2-c2ccccc21)OCCCNC(c1ccccc1)P1(=O)Oc2ccccc2-c2ccccc21
InChIInChI=1S/C45H45N2O8P3/c1-51-58(50,52-32-16-30-46-44(34-18-4-2-5-19-34)56(48)42-28-14-10-24-38(42)36-22-8-12-26-40(36)54-56)53-33-17-31-47-45(35-20-6-3-7-21-35)57(49)43-29-15-11-25-39(43)37-23-9-13-27-41(37)55-57/h2-15,18-29,44-47H,16-17,30-33H2,1H3
InChIKeyTZZKWMYZEPKFIA-UHFFFAOYSA-N
XLogP10.46
TPSA121.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.78
LogP ≤ 510.46
H-Bond Donors ≤ 52
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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Related Compounds

2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propan-1-ol
CID 20662902
6-hexan-3-ylbenzo[c][2,1]benzoxaphosphinine 6-oxide
CID 130416777
N-butyl-N-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]hydroxylamine
CID 146515346
N-(4,4-diethoxybutyl)-6-oxobenzo[c][2,1]benzoxaphosphinin-6-amine
CID 163455296
methoxy-methyl-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)oxyphosphane
CID 123154087
6-methylbenzo[c][2,1]benzoxaphosphinine 6-oxide;1,4-xylene
CID 158354295
furan-2-yl-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methanol
CID 14686894
[3-[hydroxy-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]naphthalen-2-yl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methanol
CID 126498091
N-[diethoxyphosphoryl(pyridin-4-yl)methyl]-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-amine
CID 44607044
6-[(4-ethenylphenyl)methoxy-[4-[(4-ethenylphenyl)methoxy-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl]methyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
CID 126498108
triethoxy-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)butyl]silane
CID 161173372
triethoxy-[2-[(6R)-6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl]ethyl]silane
CID 157290847

Frequently Asked Questions

What is the IUPAC name of methyl bis[3-[[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-phenylmethyl]amino]propyl] phosphate?
The IUPAC name of methyl bis[3-[[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-phenylmethyl]amino]propyl] phosphate (CID 177077133) is methyl bis[3-[[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-phenylmethyl]amino]propyl] phosphate.
What is the SMILES notation for methyl bis[3-[[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-phenylmethyl]amino]propyl] phosphate?
The canonical SMILES for methyl bis[3-[[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-phenylmethyl]amino]propyl] phosphate is COP(=O)(OCCCNC(c1ccccc1)P1(=O)Oc2ccccc2-c2ccccc21)OCCCNC(c1ccccc1)P1(=O)Oc2ccccc2-c2ccccc21.
What is the InChIKey of methyl bis[3-[[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-phenylmethyl]amino]propyl] phosphate?
The InChIKey is TZZKWMYZEPKFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45N2O8P3/c1-51-58(50,52-32-16-30-46-44(34-18-4-2-5-19-34)56(48)42-28-14-10-24-38(42)36-22-8-12-26-40(36)54-56)53-33-17-31-47-45(35-20-6-3-7-21-35)57(49)43-29-15-11-25-39(43)37-23-9-13-27-41(37)55-57/h2-15,18-29,44-47H,16-17,30-33H2,1H3.
What are the key properties of methyl bis[3-[[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-phenylmethyl]amino]propyl] phosphate?
methyl bis[3-[[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-phenylmethyl]amino]propyl] phosphate has a molecular weight of 834.78 g/mol, XLogP of 10.46, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl bis[3-[[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-phenylmethyl]amino]propyl] phosphate is sourced from PubChem (CID 177077133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).