1-[3-[3-[3-oxo-3-(2-phenoxyethoxy)propyl]phenyl]propanoyloxy]propan-2-yl benzoate

C30H32O7 — CID 158213707

IUPAC1-[3-[3-[3-oxo-3-(2-phenoxyethoxy)propyl]phenyl]propanoyloxy]propan-2-yl benzoate
SMILESCC(COC(=O)CCc1cccc(CCC(=O)OCCOc2ccccc2)c1)OC(=O)c1ccccc1
InChIInChI=1S/C30H32O7/c1-23(37-30(33)26-11-4-2-5-12-26)22-36-29(32)18-16-25-10-8-9-24(21-25)15-17-28(31)35-20-19-34-27-13-6-3-7-14-27/h2-14,21,23H,15-20,22H2,1H3
InChIKeyVPQNFOBDMWAZMJ-UHFFFAOYSA-N
MW504.58 g/mol
LogP4.96
Rot. Bonds14

About 1-[3-[3-[3-oxo-3-(2-phenoxyethoxy)propyl]phenyl]propanoyloxy]propan-2-yl benzoate

1-[3-[3-[3-oxo-3-(2-phenoxyethoxy)propyl]phenyl]propanoyloxy]propan-2-yl benzoate (PubChem CID 158213707) has the molecular formula C30H32O7 and a molecular weight of 504.58 g/mol. Its IUPAC name is 1-[3-[3-[3-oxo-3-(2-phenoxyethoxy)propyl]phenyl]propanoyloxy]propan-2-yl benzoate.

Molecular Properties

Compound Name1-[3-[3-[3-oxo-3-(2-phenoxyethoxy)propyl]phenyl]propanoyloxy]propan-2-yl benzoate
PubChem CID158213707
Molecular FormulaC30H32O7
Molecular Weight504.58 g/mol
Exact Mass504.21
IUPAC Name1-[3-[3-[3-oxo-3-(2-phenoxyethoxy)propyl]phenyl]propanoyloxy]propan-2-yl benzoate
SMILESCC(COC(=O)CCc1cccc(CCC(=O)OCCOc2ccccc2)c1)OC(=O)c1ccccc1
InChIInChI=1S/C30H32O7/c1-23(37-30(33)26-11-4-2-5-12-26)22-36-29(32)18-16-25-10-8-9-24(21-25)15-17-28(31)35-20-19-34-27-13-6-3-7-14-27/h2-14,21,23H,15-20,22H2,1H3
InChIKeyVPQNFOBDMWAZMJ-UHFFFAOYSA-N
XLogP4.96
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[3-[3-[3-oxo-3-(2-phenoxyethoxy)propyl]phenyl]propanoyloxy]propan-2-yl benzoate 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

2-(2-phenoxyethoxy)ethyl 3-[3-[3-oxo-3-[2-(2-phenoxyethoxy)ethoxy]propyl]phenyl]propanoate
CID 158754091
1-phenoxypropan-2-yl benzoate
CID 59854364
6-(2-benzoyloxypropoxy)-6-oxohexanoic acid
CID 118209037
6-O-(1-benzoyloxypropan-2-yl) 1-O-(2-benzoyloxypropyl) hexanedioate
CID 118243756
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
2-phenylethyl 3-[3-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]propanoate
CID 162059275
1-(2-methylpropanoyloxy)propan-2-yl benzoate
CID 142753435
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate
CID 17161912
2-O-(1-benzoyloxypropan-2-yl) 1-O-[2-[6-(2-benzoyloxypropoxy)-6-oxohexanoyl]oxypropyl] benzene-1,2-dicarboxylate
CID 167287860
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate
CID 17151563
2-[2-[2-(2-benzoyloxypropoxy)propoxy]propoxy]propyl benzoate
CID 22461914
1-benzoylperoxypropan-2-yl benzoate
CID 175513779

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[3-oxo-3-(2-phenoxyethoxy)propyl]phenyl]propanoyloxy]propan-2-yl benzoate?
The IUPAC name of 1-[3-[3-[3-oxo-3-(2-phenoxyethoxy)propyl]phenyl]propanoyloxy]propan-2-yl benzoate (CID 158213707) is 1-[3-[3-[3-oxo-3-(2-phenoxyethoxy)propyl]phenyl]propanoyloxy]propan-2-yl benzoate.
What is the SMILES notation for 1-[3-[3-[3-oxo-3-(2-phenoxyethoxy)propyl]phenyl]propanoyloxy]propan-2-yl benzoate?
The canonical SMILES for 1-[3-[3-[3-oxo-3-(2-phenoxyethoxy)propyl]phenyl]propanoyloxy]propan-2-yl benzoate is CC(COC(=O)CCc1cccc(CCC(=O)OCCOc2ccccc2)c1)OC(=O)c1ccccc1.
What is the InChIKey of 1-[3-[3-[3-oxo-3-(2-phenoxyethoxy)propyl]phenyl]propanoyloxy]propan-2-yl benzoate?
The InChIKey is VPQNFOBDMWAZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O7/c1-23(37-30(33)26-11-4-2-5-12-26)22-36-29(32)18-16-25-10-8-9-24(21-25)15-17-28(31)35-20-19-34-27-13-6-3-7-14-27/h2-14,21,23H,15-20,22H2,1H3.
What are the key properties of 1-[3-[3-[3-oxo-3-(2-phenoxyethoxy)propyl]phenyl]propanoyloxy]propan-2-yl benzoate?
1-[3-[3-[3-oxo-3-(2-phenoxyethoxy)propyl]phenyl]propanoyloxy]propan-2-yl benzoate has a molecular weight of 504.58 g/mol, XLogP of 4.96, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[3-oxo-3-(2-phenoxyethoxy)propyl]phenyl]propanoyloxy]propan-2-yl benzoate is sourced from PubChem (CID 158213707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).