1-O-(2-hydroxy-3-phenoxypropyl) 5-O-(2-methoxyethyl) 2-methyl-4-(2-phenylbutyl)pentanedioate

C28H38O7 — CID 164793546

IUPAC1-O-(2-hydroxy-3-phenoxypropyl) 5-O-(2-methoxyethyl) 2-methyl-4-(2-phenylbutyl)pentanedioate
SMILESCCC(CC(CC(C)C(=O)OCC(O)COc1ccccc1)C(=O)OCCOC)c1ccccc1
InChIInChI=1S/C28H38O7/c1-4-22(23-11-7-5-8-12-23)18-24(28(31)33-16-15-32-3)17-21(2)27(30)35-20-25(29)19-34-26-13-9-6-10-14-26/h5-14,21-22,24-25,29H,4,15-20H2,1-3H3
InChIKeyPEEANJOUNNDGJU-UHFFFAOYSA-N
MW486.61 g/mol
LogP4.39
Rot. Bonds16

About 1-O-(2-hydroxy-3-phenoxypropyl) 5-O-(2-methoxyethyl) 2-methyl-4-(2-phenylbutyl)pentanedioate

1-O-(2-hydroxy-3-phenoxypropyl) 5-O-(2-methoxyethyl) 2-methyl-4-(2-phenylbutyl)pentanedioate (PubChem CID 164793546) has the molecular formula C28H38O7 and a molecular weight of 486.61 g/mol. Its IUPAC name is 1-O-(2-hydroxy-3-phenoxypropyl) 5-O-(2-methoxyethyl) 2-methyl-4-(2-phenylbutyl)pentanedioate.

Molecular Properties

Compound Name1-O-(2-hydroxy-3-phenoxypropyl) 5-O-(2-methoxyethyl) 2-methyl-4-(2-phenylbutyl)pentanedioate
PubChem CID164793546
Molecular FormulaC28H38O7
Molecular Weight486.61 g/mol
Exact Mass486.26
IUPAC Name1-O-(2-hydroxy-3-phenoxypropyl) 5-O-(2-methoxyethyl) 2-methyl-4-(2-phenylbutyl)pentanedioate
SMILESCCC(CC(CC(C)C(=O)OCC(O)COc1ccccc1)C(=O)OCCOC)c1ccccc1
InChIInChI=1S/C28H38O7/c1-4-22(23-11-7-5-8-12-23)18-24(28(31)33-16-15-32-3)17-21(2)27(30)35-20-25(29)19-34-26-13-9-6-10-14-26/h5-14,21-22,24-25,29H,4,15-20H2,1-3H3
InChIKeyPEEANJOUNNDGJU-UHFFFAOYSA-N
XLogP4.39
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-O-(2-hydroxy-3-phenoxypropyl) 5-O-(2-methoxyethyl) 2-methyl-4-(2-phenylbutyl)pentanedioate 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

1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-O-butyl 5-O-(3-hydroxy-1-adamantyl) 4-methyl-2-(2-phenylbutyl)pentanedioate;1-O-(2-hydroxy-3-phenoxypropyl) 5-O-(2-methoxyethyl) 2-methyl-4-(2-phenylbutyl)pentanedioate
CID 165106443
pentakis(2-methoxyethyl) 1-methylundecane-1,3,5,7,9-pentacarboxylate
CID 166057614
heptakis[2-(2-phenylphenoxy)ethyl] 1-methylpentadecane-1,3,5,7,9,11,13-heptacarboxylate
CID 158241153
ethane;1-methoxy-3-phenoxypropan-2-ol;naphthalene;propane
CID 91084100
[(2S)-2-hydroxy-3-phenoxypropyl] butanoate
CID 102180796
1-O-(anthracen-9-ylmethyl) 5-O-butyl 2-ethyl-2,4-dimethylpentanedioate;5-O-(anthracen-9-ylmethyl) 3-O-butyl 1-O-(2-hydroxyethyl) 1,5-dimethylheptane-1,3,5-tricarboxylate;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;(4-butan-2-ylphenyl) acetate;1-O-[2-(butylcarbamoyloxy)ethyl] 5-O-(2-hydroxyethyl) 4-methyl-2-(2-phenylbutyl)pentanedioate;1-O-butyl 5-O-(2-hydroxyethyl) 4-methyl-2-(2-phenylbutyl)pentanedioate;2-hydroxyethyl 4-(4-acetyloxyphenyl)-2-methyl-6-phenyloctanoate;(2-hydroxy-3-phenoxypropyl) 4-(4-acetyloxyphenyl)-2-methyl-6-phenyloctanoate
CID 164986656
(2-hydroxy-3-phenoxypropyl) 2-methylidenebutanoate
CID 149436973
(2R,4R)-2-methyl-4-phenylhexanoic acid
CID 134848322
(2-hydroxy-3-phenoxypropyl) methylphosphanylformate
CID 59790512
[2-hydroxy-3-(4-phenylphenoxy)propyl] carbamate
CID 165353807
2-phenoxyethyl 3-amino-2-methylpropanoate
CID 62671141
4-methoxy-2-(phenoxymethyl)butanoic acid
CID 117236995

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-hydroxy-3-phenoxypropyl) 5-O-(2-methoxyethyl) 2-methyl-4-(2-phenylbutyl)pentanedioate?
The IUPAC name of 1-O-(2-hydroxy-3-phenoxypropyl) 5-O-(2-methoxyethyl) 2-methyl-4-(2-phenylbutyl)pentanedioate (CID 164793546) is 1-O-(2-hydroxy-3-phenoxypropyl) 5-O-(2-methoxyethyl) 2-methyl-4-(2-phenylbutyl)pentanedioate.
What is the SMILES notation for 1-O-(2-hydroxy-3-phenoxypropyl) 5-O-(2-methoxyethyl) 2-methyl-4-(2-phenylbutyl)pentanedioate?
The canonical SMILES for 1-O-(2-hydroxy-3-phenoxypropyl) 5-O-(2-methoxyethyl) 2-methyl-4-(2-phenylbutyl)pentanedioate is CCC(CC(CC(C)C(=O)OCC(O)COc1ccccc1)C(=O)OCCOC)c1ccccc1.
What is the InChIKey of 1-O-(2-hydroxy-3-phenoxypropyl) 5-O-(2-methoxyethyl) 2-methyl-4-(2-phenylbutyl)pentanedioate?
The InChIKey is PEEANJOUNNDGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O7/c1-4-22(23-11-7-5-8-12-23)18-24(28(31)33-16-15-32-3)17-21(2)27(30)35-20-25(29)19-34-26-13-9-6-10-14-26/h5-14,21-22,24-25,29H,4,15-20H2,1-3H3.
What are the key properties of 1-O-(2-hydroxy-3-phenoxypropyl) 5-O-(2-methoxyethyl) 2-methyl-4-(2-phenylbutyl)pentanedioate?
1-O-(2-hydroxy-3-phenoxypropyl) 5-O-(2-methoxyethyl) 2-methyl-4-(2-phenylbutyl)pentanedioate has a molecular weight of 486.61 g/mol, XLogP of 4.39, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-hydroxy-3-phenoxypropyl) 5-O-(2-methoxyethyl) 2-methyl-4-(2-phenylbutyl)pentanedioate is sourced from PubChem (CID 164793546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).