4-O-[2-[2-(4-acetylbenzoyl)oxyethoxy-ethoxyphosphoryl]oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate

C26H31O12P — CID 22948301

IUPAC4-O-[2-[2-(4-acetylbenzoyl)oxyethoxy-ethoxyphosphoryl]oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate
SMILESCCOP(=O)(OCCOC(=O)c1ccc(C(C)=O)cc1)OCCOC(=O)c1ccc(C(=O)OCCOC)cc1
InChIInChI=1S/C26H31O12P/c1-4-36-39(31,37-17-15-34-25(29)21-7-5-20(6-8-21)19(2)27)38-18-16-35-26(30)23-11-9-22(10-12-23)24(28)33-14-13-32-3/h5-12H,4,13-18H2,1-3H3
InChIKeyREGQQMOMZLKHJR-UHFFFAOYSA-N
MW566.50 g/mol
LogP3.88
Rot. Bonds17

About 4-O-[2-[2-(4-acetylbenzoyl)oxyethoxy-ethoxyphosphoryl]oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate

4-O-[2-[2-(4-acetylbenzoyl)oxyethoxy-ethoxyphosphoryl]oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate (PubChem CID 22948301) has the molecular formula C26H31O12P and a molecular weight of 566.50 g/mol. Its IUPAC name is 4-O-[2-[2-(4-acetylbenzoyl)oxyethoxy-ethoxyphosphoryl]oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[2-[2-(4-acetylbenzoyl)oxyethoxy-ethoxyphosphoryl]oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate
PubChem CID22948301
Molecular FormulaC26H31O12P
Molecular Weight566.50 g/mol
Exact Mass566.16
IUPAC Name4-O-[2-[2-(4-acetylbenzoyl)oxyethoxy-ethoxyphosphoryl]oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate
SMILESCCOP(=O)(OCCOC(=O)c1ccc(C(C)=O)cc1)OCCOC(=O)c1ccc(C(=O)OCCOC)cc1
InChIInChI=1S/C26H31O12P/c1-4-36-39(31,37-17-15-34-25(29)21-7-5-20(6-8-21)19(2)27)38-18-16-35-26(30)23-11-9-22(10-12-23)24(28)33-14-13-32-3/h5-12H,4,13-18H2,1-3H3
InChIKeyREGQQMOMZLKHJR-UHFFFAOYSA-N
XLogP3.88
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.50
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-O-[2-[2-(4-acetylbenzoyl)oxyethoxy-ethylphosphoryl]oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate;methane
CID 162163642
4-methoxybutyl 4-acetylbenzoate;2-methoxyethyl 4-acetylbenzoate
CID 158601730
methane;4-methoxybutyl 4-acetylbenzoate;2-methoxyethyl 4-acetylbenzoate
CID 160656941
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612
2-[2-[2-[2-(4-acetylbenzoyl)oxyethoxy]ethoxy]ethoxy]ethyl 4-acetylbenzoate
CID 157029099
2-(4-acetylbenzoyl)oxyethyl 4-(methoxymethyl)benzoate;methane
CID 158740557
2-[6-(2-methoxyethoxy)naphthalen-2-yl]oxyethyl 4-acetylbenzoate
CID 58800513
4-methoxybutyl 4-[3-(4-acetylphenyl)-3-oxopropanoyl]benzoate
CID 167610657
4-O-[3-[ethoxy-[3-[4-(3-methoxy-2,2-dimethylpropoxy)carbonylbenzoyl]oxy-2,2-dimethylpropoxy]phosphoryl]oxy-2,2-dimethylpropyl] 1-O-(3-hydroxy-2,2-dimethylpropyl) benzene-1,4-dicarboxylate
CID 21350518
azane;2-methoxyethyl benzoate
CID 174560204
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 158057497
2-O-[2-(6-acetylnaphthalene-2-carbonyl)oxyethyl] 6-O-ethyl naphthalene-2,6-dicarboxylate
CID 67965026

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[2-(4-acetylbenzoyl)oxyethoxy-ethoxyphosphoryl]oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[2-[2-(4-acetylbenzoyl)oxyethoxy-ethoxyphosphoryl]oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate (CID 22948301) is 4-O-[2-[2-(4-acetylbenzoyl)oxyethoxy-ethoxyphosphoryl]oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[2-[2-(4-acetylbenzoyl)oxyethoxy-ethoxyphosphoryl]oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[2-[2-(4-acetylbenzoyl)oxyethoxy-ethoxyphosphoryl]oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate is CCOP(=O)(OCCOC(=O)c1ccc(C(C)=O)cc1)OCCOC(=O)c1ccc(C(=O)OCCOC)cc1.
What is the InChIKey of 4-O-[2-[2-(4-acetylbenzoyl)oxyethoxy-ethoxyphosphoryl]oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate?
The InChIKey is REGQQMOMZLKHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31O12P/c1-4-36-39(31,37-17-15-34-25(29)21-7-5-20(6-8-21)19(2)27)38-18-16-35-26(30)23-11-9-22(10-12-23)24(28)33-14-13-32-3/h5-12H,4,13-18H2,1-3H3.
What are the key properties of 4-O-[2-[2-(4-acetylbenzoyl)oxyethoxy-ethoxyphosphoryl]oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate?
4-O-[2-[2-(4-acetylbenzoyl)oxyethoxy-ethoxyphosphoryl]oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate has a molecular weight of 566.50 g/mol, XLogP of 3.88, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[2-(4-acetylbenzoyl)oxyethoxy-ethoxyphosphoryl]oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 22948301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).