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

C30H47O11P — CID 162163642

IUPAC4-O-[2-[2-(4-acetylbenzoyl)oxyethoxy-ethylphosphoryl]oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate;methane
SMILESC.C.C.C.CCP(=O)(OCCOC(=O)c1ccc(C(C)=O)cc1)OCCOC(=O)c1ccc(C(=O)OCCOC)cc1
InChIInChI=1S/C26H31O11P.4CH4/c1-4-38(31,36-17-15-34-25(29)21-7-5-20(6-8-21)19(2)27)37-18-16-35-26(30)23-11-9-22(10-12-23)24(28)33-14-13-32-3;;;;/h5-12H,4,13-18H2,1-3H3;4*1H4
InChIKeyZMVFMPBVFMLYKC-UHFFFAOYSA-N
MW614.67 g/mol
LogP6.50
Rot. Bonds16

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

4-O-[2-[2-(4-acetylbenzoyl)oxyethoxy-ethylphosphoryl]oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate;methane (PubChem CID 162163642) has the molecular formula C30H47O11P and a molecular weight of 614.67 g/mol. Its IUPAC name is 4-O-[2-[2-(4-acetylbenzoyl)oxyethoxy-ethylphosphoryl]oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate;methane.

Molecular Properties

Compound Name4-O-[2-[2-(4-acetylbenzoyl)oxyethoxy-ethylphosphoryl]oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate;methane
PubChem CID162163642
Molecular FormulaC30H47O11P
Molecular Weight614.67 g/mol
Exact Mass614.29
IUPAC Name4-O-[2-[2-(4-acetylbenzoyl)oxyethoxy-ethylphosphoryl]oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate;methane
SMILESC.C.C.C.CCP(=O)(OCCOC(=O)c1ccc(C(C)=O)cc1)OCCOC(=O)c1ccc(C(=O)OCCOC)cc1
InChIInChI=1S/C26H31O11P.4CH4/c1-4-38(31,36-17-15-34-25(29)21-7-5-20(6-8-21)19(2)27)37-18-16-35-26(30)23-11-9-22(10-12-23)24(28)33-14-13-32-3;;;;/h5-12H,4,13-18H2,1-3H3;4*1H4
InChIKeyZMVFMPBVFMLYKC-UHFFFAOYSA-N
XLogP6.50
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500614.67
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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'}

Analyze 4-O-[2-[2-(4-acetylbenzoyl)oxyethoxy-ethylphosphoryl]oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-O-[2-[2-(4-acetylbenzoyl)oxyethoxy-ethoxyphosphoryl]oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate
CID 22948301
methane;4-methoxybutyl 4-acetylbenzoate;2-methoxyethyl 4-acetylbenzoate
CID 160656941
4-methoxybutyl 4-acetylbenzoate;2-methoxyethyl 4-acetylbenzoate
CID 158601730
2-(4-acetylbenzoyl)oxyethyl 4-(methoxymethyl)benzoate;methane
CID 158740557
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-[6-(2-methoxyethoxy)naphthalen-2-yl]oxyethyl 4-acetylbenzoate
CID 58800513
4-methoxybutyl 4-[3-(4-acetylphenyl)-3-oxopropanoyl]benzoate
CID 167610657
azane;2-methoxyethyl benzoate
CID 174560204
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 158057497
3-O-[(4-acetylbenzoyl)oxymethyl] 1-O-(methoxymethyl) propanedioate;methane
CID 162105132
methane;1-O-methyl 4-O-(2-propoxyethyl) benzene-1,4-dicarboxylate
CID 157160392

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[2-(4-acetylbenzoyl)oxyethoxy-ethylphosphoryl]oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate;methane?
The IUPAC name of 4-O-[2-[2-(4-acetylbenzoyl)oxyethoxy-ethylphosphoryl]oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate;methane (CID 162163642) is 4-O-[2-[2-(4-acetylbenzoyl)oxyethoxy-ethylphosphoryl]oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate;methane.
What is the SMILES notation for 4-O-[2-[2-(4-acetylbenzoyl)oxyethoxy-ethylphosphoryl]oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate;methane?
The canonical SMILES for 4-O-[2-[2-(4-acetylbenzoyl)oxyethoxy-ethylphosphoryl]oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate;methane is C.C.C.C.CCP(=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-ethylphosphoryl]oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate;methane?
The InChIKey is ZMVFMPBVFMLYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31O11P.4CH4/c1-4-38(31,36-17-15-34-25(29)21-7-5-20(6-8-21)19(2)27)37-18-16-35-26(30)23-11-9-22(10-12-23)24(28)33-14-13-32-3;;;;/h5-12H,4,13-18H2,1-3H3;4*1H4.
What are the key properties of 4-O-[2-[2-(4-acetylbenzoyl)oxyethoxy-ethylphosphoryl]oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate;methane?
4-O-[2-[2-(4-acetylbenzoyl)oxyethoxy-ethylphosphoryl]oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate;methane has a molecular weight of 614.67 g/mol, XLogP of 6.50, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[2-(4-acetylbenzoyl)oxyethoxy-ethylphosphoryl]oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate;methane is sourced from PubChem (CID 162163642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).