4-[4-(4-aminophenoxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]aniline;methane;N-methyl-N'-[4-[4-(4-methylphenoxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]phenyl]propanediamide;propanedioic acid

C69H60N4O14P2 — CID 157286698

IUPAC4-[4-(4-aminophenoxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]aniline;methane;N-methyl-N'-[4-[4-(4-methylphenoxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]phenyl]propanediamide;propanedioic acid
SMILESC.CNC(=O)CC(=O)Nc1ccc(Oc2ccc(Oc3ccc(C)cc3)c(P3(=O)Oc4ccccc4-c4ccccc43)c2)cc1.Nc1ccc(Oc2ccc(Oc3ccc(N)cc3)c(P3(=O)Oc4ccccc4-c4ccccc43)c2)cc1.O=C(O)CC(=O)O
InChIInChI=1S/C35H29N2O6P.C30H23N2O4P.C3H4O4.CH4/c1-23-11-15-26(16-12-23)42-31-20-19-27(41-25-17-13-24(14-18-25)37-35(39)22-34(38)36-2)21-33(31)44(40)32-10-6-4-8-29(32)28-7-3-5-9-30(28)43-44;31-20-9-13-22(14-10-20)34-24-17-18-28(35-23-15-11-21(32)12-16-23)30(19-24)37(33)29-8-4-2-6-26(29)25-5-1-3-7-27(25)36-37;4-2(5)1-3(6)7;/h3-21H,22H2,1-2H3,(H,36,38)(H,37,39);1-19H,31-32H2;1H2,(H,4,5)(H,6,7);1H4
InChIKeyBAHVVKADRSVIGH-UHFFFAOYSA-N
MW1231.20 g/mol
LogP13.85
Rot. Bonds15

About 4-[4-(4-aminophenoxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]aniline;methane;N-methyl-N'-[4-[4-(4-methylphenoxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]phenyl]propanediamide;propanedioic acid

4-[4-(4-aminophenoxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]aniline;methane;N-methyl-N'-[4-[4-(4-methylphenoxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]phenyl]propanediamide;propanedioic acid (PubChem CID 157286698) has the molecular formula C69H60N4O14P2 and a molecular weight of 1231.20 g/mol. Its IUPAC name is 4-[4-(4-aminophenoxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]aniline;methane;N-methyl-N'-[4-[4-(4-methylphenoxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]phenyl]propanediamide;propanedioic acid.

Molecular Properties

Compound Name4-[4-(4-aminophenoxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]aniline;methane;N-methyl-N'-[4-[4-(4-methylphenoxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]phenyl]propanediamide;propanedioic acid
PubChem CID157286698
Molecular FormulaC69H60N4O14P2
Molecular Weight1231.20 g/mol
Exact Mass1230.36
IUPAC Name4-[4-(4-aminophenoxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]aniline;methane;N-methyl-N'-[4-[4-(4-methylphenoxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]phenyl]propanediamide;propanedioic acid
SMILESC.CNC(=O)CC(=O)Nc1ccc(Oc2ccc(Oc3ccc(C)cc3)c(P3(=O)Oc4ccccc4-c4ccccc43)c2)cc1.Nc1ccc(Oc2ccc(Oc3ccc(N)cc3)c(P3(=O)Oc4ccccc4-c4ccccc43)c2)cc1.O=C(O)CC(=O)O
InChIInChI=1S/C35H29N2O6P.C30H23N2O4P.C3H4O4.CH4/c1-23-11-15-26(16-12-23)42-31-20-19-27(41-25-17-13-24(14-18-25)37-35(39)22-34(38)36-2)21-33(31)44(40)32-10-6-4-8-29(32)28-7-3-5-9-30(28)43-44;31-20-9-13-22(14-10-20)34-24-17-18-28(35-23-15-11-21(32)12-16-23)30(19-24)37(33)29-8-4-2-6-26(29)25-5-1-3-7-27(25)36-37;4-2(5)1-3(6)7;/h3-21H,22H2,1-2H3,(H,36,38)(H,37,39);1-19H,31-32H2;1H2,(H,4,5)(H,6,7);1H4
InChIKeyBAHVVKADRSVIGH-UHFFFAOYSA-N
XLogP13.85
TPSA274.36 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001231.20
LogP ≤ 513.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 4-[4-(4-aminophenoxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]aniline;methane;N-methyl-N'-[4-[4-(4-methylphenoxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]phenyl]propanediamide;propanedioic acid with MolForge

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Related Compounds

[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 4-aminobenzoate
CID 7781322
2-(methylamino)-N-[4-(4-methylphenoxy)phenyl]acetamide
CID 18084877
6-[2,5-bis(4-nitrophenoxy)phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;ethane;1-fluoro-4-nitrobenzene;2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzene-1,4-diol
CID 159178804
6-[5-diphenylphosphoryloxy-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)oxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
CID 139547410
N-(4-methylphenyl)-2-(3-phenoxyphenoxy)acetamide
CID 23904816
[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] (2R)-2-hydroxy-2-phenylacetate
CID 7834262
5-[4-(4-aminophenoxy)anilino]-5-oxopentanoic acid
CID 18877669
2-[4-(3,5-dimethylphenoxy)phenoxy]-N-(4-phenoxyphenyl)acetamide
CID 18870478
4-[[4-[4-[[(4-hydroxy-3-methoxyphenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]phenoxy]anilino]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]-2-methoxyphenol
CID 122234885
6-[4-(bromomethyl)-2,5-dimethoxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
CID 59523869
3-acetamido-N-[4-(4-methylphenoxy)phenyl]-3-phenylpropanamide
CID 24636973
2-(4-aminophenyl)-N-(4-methylphenyl)acetamide
CID 16782162

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-aminophenoxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]aniline;methane;N-methyl-N'-[4-[4-(4-methylphenoxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]phenyl]propanediamide;propanedioic acid?
The IUPAC name of 4-[4-(4-aminophenoxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]aniline;methane;N-methyl-N'-[4-[4-(4-methylphenoxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]phenyl]propanediamide;propanedioic acid (CID 157286698) is 4-[4-(4-aminophenoxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]aniline;methane;N-methyl-N'-[4-[4-(4-methylphenoxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]phenyl]propanediamide;propanedioic acid.
What is the SMILES notation for 4-[4-(4-aminophenoxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]aniline;methane;N-methyl-N'-[4-[4-(4-methylphenoxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]phenyl]propanediamide;propanedioic acid?
The canonical SMILES for 4-[4-(4-aminophenoxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]aniline;methane;N-methyl-N'-[4-[4-(4-methylphenoxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]phenyl]propanediamide;propanedioic acid is C.CNC(=O)CC(=O)Nc1ccc(Oc2ccc(Oc3ccc(C)cc3)c(P3(=O)Oc4ccccc4-c4ccccc43)c2)cc1.Nc1ccc(Oc2ccc(Oc3ccc(N)cc3)c(P3(=O)Oc4ccccc4-c4ccccc43)c2)cc1.O=C(O)CC(=O)O.
What is the InChIKey of 4-[4-(4-aminophenoxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]aniline;methane;N-methyl-N'-[4-[4-(4-methylphenoxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]phenyl]propanediamide;propanedioic acid?
The InChIKey is BAHVVKADRSVIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N2O6P.C30H23N2O4P.C3H4O4.CH4/c1-23-11-15-26(16-12-23)42-31-20-19-27(41-25-17-13-24(14-18-25)37-35(39)22-34(38)36-2)21-33(31)44(40)32-10-6-4-8-29(32)28-7-3-5-9-30(28)43-44;31-20-9-13-22(14-10-20)34-24-17-18-28(35-23-15-11-21(32)12-16-23)30(19-24)37(33)29-8-4-2-6-26(29)25-5-1-3-7-27(25)36-37;4-2(5)1-3(6)7;/h3-21H,22H2,1-2H3,(H,36,38)(H,37,39);1-19H,31-32H2;1H2,(H,4,5)(H,6,7);1H4.
What are the key properties of 4-[4-(4-aminophenoxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]aniline;methane;N-methyl-N'-[4-[4-(4-methylphenoxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]phenyl]propanediamide;propanedioic acid?
4-[4-(4-aminophenoxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]aniline;methane;N-methyl-N'-[4-[4-(4-methylphenoxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]phenyl]propanediamide;propanedioic acid has a molecular weight of 1231.20 g/mol, XLogP of 13.85, 15 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-aminophenoxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]aniline;methane;N-methyl-N'-[4-[4-(4-methylphenoxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]phenyl]propanediamide;propanedioic acid is sourced from PubChem (CID 157286698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).