1-[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetyl]oxyethyl 2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetate

C50H48O10P2 — CID 155602654

IUPAC1-[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetyl]oxyethyl 2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetate
SMILESCc1cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c(C)c1OCC(=O)OC(C)OC(=O)COc1c(C)cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c1C
InChIInChI=1S/C50H48O10P2/c1-32-28-34(3)47(36(5)45(32)49(53)61(55,39-20-12-8-13-21-39)40-22-14-9-15-23-40)57-30-43(51)59-38(7)60-44(52)31-58-48-35(4)29-33(2)46(37(48)6)50(54)62(56,41-24-16-10-17-25-41)42-26-18-11-19-27-42/h8-29,38H,30-31H2,1-7H3
InChIKeyHUZFBTBJVHVUHV-UHFFFAOYSA-N
MW870.87 g/mol
LogP8.74
Rot. Bonds16

About 1-[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetyl]oxyethyl 2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetate

1-[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetyl]oxyethyl 2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetate (PubChem CID 155602654) has the molecular formula C50H48O10P2 and a molecular weight of 870.87 g/mol. Its IUPAC name is 1-[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetyl]oxyethyl 2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetate.

Molecular Properties

Compound Name1-[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetyl]oxyethyl 2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetate
PubChem CID155602654
Molecular FormulaC50H48O10P2
Molecular Weight870.87 g/mol
Exact Mass870.27
IUPAC Name1-[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetyl]oxyethyl 2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetate
SMILESCc1cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c(C)c1OCC(=O)OC(C)OC(=O)COc1c(C)cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c1C
InChIInChI=1S/C50H48O10P2/c1-32-28-34(3)47(36(5)45(32)49(53)61(55,39-20-12-8-13-21-39)40-22-14-9-15-23-40)57-30-43(51)59-38(7)60-44(52)31-58-48-35(4)29-33(2)46(37(48)6)50(54)62(56,41-24-16-10-17-25-41)42-26-18-11-19-27-42/h8-29,38H,30-31H2,1-7H3
InChIKeyHUZFBTBJVHVUHV-UHFFFAOYSA-N
XLogP8.74
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.87
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2,2-bis[[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetyl]oxymethyl]butyl 2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetate
CID 138551163
tris[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)-2-oxoethyl] benzene-1,3,5-tricarboxylate
CID 140903590
2-(3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetic acid
CID 155081855
[2,6-dimethyl-4-(sulfanylmethyl)phenyl]-diphenylphosphorylmethanone
CID 88978120
N-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)-2-ethoxyacetamide
CID 177063113
3-O-[[4-[2-(6-tert-butyl-3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)ethoxy]-4-oxobutanoyl]oxymethyl] 1-O-[2-(6-tert-butyl-3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)ethyl] 2-methylpropanedioate
CID 155602665
diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone;oxophosphane
CID 118610994
1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)hexadecan-1-one
CID 163214038
[2-[2,2-bis[[2-(6-tert-butyl-3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetyl]oxymethyl]butoxymethyl]-2-[[2-(6-tert-butyl-3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetyl]oxymethyl]butyl] 2-[6-tert-butyl-3-(diphenylphosphanylmethyl)-2,4-dimethylphenoxy]acetate
CID 155081843
diphenylphosphoryl-[4-[[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyldisulfanyl]methyl]-2,6-dimethylphenyl]methanone
CID 146633194
tetrakis[3-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)-3-oxopropyl] naphthalene-1,4,5,8-tetracarboxylate
CID 140903511
CID 157152357
CID 157152357

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetyl]oxyethyl 2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetate?
The IUPAC name of 1-[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetyl]oxyethyl 2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetate (CID 155602654) is 1-[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetyl]oxyethyl 2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetate.
What is the SMILES notation for 1-[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetyl]oxyethyl 2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetate?
The canonical SMILES for 1-[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetyl]oxyethyl 2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetate is Cc1cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c(C)c1OCC(=O)OC(C)OC(=O)COc1c(C)cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c1C.
What is the InChIKey of 1-[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetyl]oxyethyl 2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetate?
The InChIKey is HUZFBTBJVHVUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H48O10P2/c1-32-28-34(3)47(36(5)45(32)49(53)61(55,39-20-12-8-13-21-39)40-22-14-9-15-23-40)57-30-43(51)59-38(7)60-44(52)31-58-48-35(4)29-33(2)46(37(48)6)50(54)62(56,41-24-16-10-17-25-41)42-26-18-11-19-27-42/h8-29,38H,30-31H2,1-7H3.
What are the key properties of 1-[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetyl]oxyethyl 2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetate?
1-[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetyl]oxyethyl 2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetate has a molecular weight of 870.87 g/mol, XLogP of 8.74, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetyl]oxyethyl 2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetate is sourced from PubChem (CID 155602654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).