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

C63H70O14P2 — CID 155602665

IUPAC3-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
SMILESCc1cc(C(C)(C)C)c(OCCOC(=O)CCC(=O)OCOC(=O)C(C)C(=O)OCCOc2c(C(C)(C)C)cc(C)c(C(=O)P(=O)(c3ccccc3)c3ccccc3)c2C)c(C)c1C(=O)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C63H70O14P2/c1-41-38-50(62(6,7)8)56(43(3)54(41)60(68)78(70,46-24-16-12-17-25-46)47-26-18-13-19-27-47)73-35-34-72-52(64)32-33-53(65)76-40-77-59(67)45(5)58(66)75-37-36-74-57-44(4)55(42(2)39-51(57)63(9,10)11)61(69)79(71,48-28-20-14-21-29-48)49-30-22-15-23-31-49/h12-31,38-39,45H,32-37,40H2,1-11H3
InChIKeyNIHIIVNMYANMNV-UHFFFAOYSA-N
MW1113.19 g/mol
LogP10.83
Rot. Bonds23

About 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

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 (PubChem CID 155602665) has the molecular formula C63H70O14P2 and a molecular weight of 1113.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID155602665
Molecular FormulaC63H70O14P2
Molecular Weight1113.19 g/mol
Exact Mass1112.42
IUPAC Name3-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
SMILESCc1cc(C(C)(C)C)c(OCCOC(=O)CCC(=O)OCOC(=O)C(C)C(=O)OCCOc2c(C(C)(C)C)cc(C)c(C(=O)P(=O)(c3ccccc3)c3ccccc3)c2C)c(C)c1C(=O)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C63H70O14P2/c1-41-38-50(62(6,7)8)56(43(3)54(41)60(68)78(70,46-24-16-12-17-25-46)47-26-18-13-19-27-47)73-35-34-72-52(64)32-33-53(65)76-40-77-59(67)45(5)58(66)75-37-36-74-57-44(4)55(42(2)39-51(57)63(9,10)11)61(69)79(71,48-28-20-14-21-29-48)49-30-22-15-23-31-49/h12-31,38-39,45H,32-37,40H2,1-11H3
InChIKeyNIHIIVNMYANMNV-UHFFFAOYSA-N
XLogP10.83
TPSA191.94 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001113.19
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

1-[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetyl]oxyethyl 2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetate
CID 155602654
[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
2,2-bis[[2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetyl]oxymethyl]butyl 2-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenoxy)acetate
CID 138551163
3-methylbutyl 3-[(4-tert-butyl-2,6-dimethylbenzoyl)-phenylphosphoryl]propanoate
CID 151452968
tetrakis[3-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)-3-oxopropyl] naphthalene-1,4,5,8-tetracarboxylate
CID 140903511
2-(3-diphenylphosphorylcarbonyl-2,4-dimethylphenoxy)acetic acid
CID 155081855
4-O-[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyl] 1-O-[2-(prop-2-enoylamino)ethyl] butanedioate
CID 118234152
3-methylbutyl 3-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]propanoate
CID 151707072
diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone;oxophosphane
CID 118610994
diphenylphosphoryl-(4-ethoxy-2,6-dimethylphenyl)methanone;1-(4-ethoxyphenyl)-2-hydroxy-2-methylpropan-1-one;1-(4-ethoxyphenyl)-2-phenylethane-1,2-dione;2-ethoxythioxanthen-9-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl butanoate;methane
CID 159867325
1-(3-diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)hexadecan-1-one
CID 163214038
[2,6-dimethyl-4-(sulfanylmethyl)phenyl]-diphenylphosphorylmethanone
CID 88978120

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C(C)(C)C)c(OCCOC(=O)CCC(=O)OCOC(=O)C(C)C(=O)OCCOc2c(C(C)(C)C)cc(C)c(C(=O)P(=O)(c3ccccc3)c3ccccc3)c2C)c(C)c1C(=O)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is NIHIIVNMYANMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H70O14P2/c1-41-38-50(62(6,7)8)56(43(3)54(41)60(68)78(70,46-24-16-12-17-25-46)47-26-18-13-19-27-47)73-35-34-72-52(64)32-33-53(65)76-40-77-59(67)45(5)58(66)75-37-36-74-57-44(4)55(42(2)39-51(57)63(9,10)11)61(69)79(71,48-28-20-14-21-29-48)49-30-22-15-23-31-49/h12-31,38-39,45H,32-37,40H2,1-11H3.
What are the key properties of 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?
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 has a molecular weight of 1113.19 g/mol, XLogP of 10.83, 23 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155602665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).