[(2S)-2-[4-(2-methylpropoxy)benzoyl]oxy-2-phenylethyl] 4-(2-methylpropoxy)benzoate

C30H34O6 — CID 22838168

IUPAC[(2S)-2-[4-(2-methylpropoxy)benzoyl]oxy-2-phenylethyl] 4-(2-methylpropoxy)benzoate
SMILESCC(C)COc1ccc(C(=O)OC[C@@H](OC(=O)c2ccc(OCC(C)C)cc2)c2ccccc2)cc1
InChIInChI=1S/C30H34O6/c1-21(2)18-33-26-14-10-24(11-15-26)29(31)35-20-28(23-8-6-5-7-9-23)36-30(32)25-12-16-27(17-13-25)34-19-22(3)4/h5-17,21-22,28H,18-20H2,1-4H3/t28-/m1/s1
InChIKeyULVUNECZALJPDW-MUUNZHRXSA-N
MW490.60 g/mol
LogP6.51
Rot. Bonds12

About [(2S)-2-[4-(2-methylpropoxy)benzoyl]oxy-2-phenylethyl] 4-(2-methylpropoxy)benzoate

[(2S)-2-[4-(2-methylpropoxy)benzoyl]oxy-2-phenylethyl] 4-(2-methylpropoxy)benzoate (PubChem CID 22838168) has the molecular formula C30H34O6 and a molecular weight of 490.60 g/mol. Its IUPAC name is [(2S)-2-[4-(2-methylpropoxy)benzoyl]oxy-2-phenylethyl] 4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[(2S)-2-[4-(2-methylpropoxy)benzoyl]oxy-2-phenylethyl] 4-(2-methylpropoxy)benzoate
PubChem CID22838168
Molecular FormulaC30H34O6
Molecular Weight490.60 g/mol
Exact Mass490.24
IUPAC Name[(2S)-2-[4-(2-methylpropoxy)benzoyl]oxy-2-phenylethyl] 4-(2-methylpropoxy)benzoate
SMILESCC(C)COc1ccc(C(=O)OC[C@@H](OC(=O)c2ccc(OCC(C)C)cc2)c2ccccc2)cc1
InChIInChI=1S/C30H34O6/c1-21(2)18-33-26-14-10-24(11-15-26)29(31)35-20-28(23-8-6-5-7-9-23)36-30(32)25-12-16-27(17-13-25)34-19-22(3)4/h5-17,21-22,28H,18-20H2,1-4H3/t28-/m1/s1
InChIKeyULVUNECZALJPDW-MUUNZHRXSA-N
XLogP6.51
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S)-2-[4-(2-methylpropoxy)benzoyl]oxy-2-phenylethyl] 4-(2-methylpropoxy)benzoate with MolForge

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Related Compounds

[2-(4-octoxybenzoyl)oxy-2-phenylethyl] 4-octoxybenzoate
CID 19742341
[2-(4-decoxybenzoyl)oxy-2-phenylethyl] 4-decoxybenzoate
CID 19742408
[2-(4-ethylbenzoyl)oxy-2-phenylethyl] 4-ethylbenzoate
CID 19742385
[4-[2-[4-(4-pentoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-pentoxybenzoate
CID 19742439
[4-[2-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-decoxybenzoate
CID 19742372
[2-phenyl-2-[4-(propan-2-yloxymethyl)benzoyl]oxyethyl] 4-(propan-2-yloxymethyl)benzoate
CID 57289114
[4-[2-[4-(4-cyanobenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-cyanobenzoate
CID 19742368
[4-(2-methylpropoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate
CID 17149614
[2-(4-methoxybenzoyl)oxy-1-phenylethyl] 4-nitrobenzoate
CID 10717064
[(2R)-2-[4-[3-(4-heptylcyclohexyl)propoxy]benzoyl]oxy-2-phenylethyl] 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54032059
[2-(4-pentylbenzoyl)oxy-2-phenylethyl] 4-pentylbenzoate
CID 19742466
2-methylpropyl 4-phenylmethoxybenzoate
CID 19702441

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[4-(2-methylpropoxy)benzoyl]oxy-2-phenylethyl] 4-(2-methylpropoxy)benzoate?
The IUPAC name of [(2S)-2-[4-(2-methylpropoxy)benzoyl]oxy-2-phenylethyl] 4-(2-methylpropoxy)benzoate (CID 22838168) is [(2S)-2-[4-(2-methylpropoxy)benzoyl]oxy-2-phenylethyl] 4-(2-methylpropoxy)benzoate.
What is the SMILES notation for [(2S)-2-[4-(2-methylpropoxy)benzoyl]oxy-2-phenylethyl] 4-(2-methylpropoxy)benzoate?
The canonical SMILES for [(2S)-2-[4-(2-methylpropoxy)benzoyl]oxy-2-phenylethyl] 4-(2-methylpropoxy)benzoate is CC(C)COc1ccc(C(=O)OC[C@@H](OC(=O)c2ccc(OCC(C)C)cc2)c2ccccc2)cc1.
What is the InChIKey of [(2S)-2-[4-(2-methylpropoxy)benzoyl]oxy-2-phenylethyl] 4-(2-methylpropoxy)benzoate?
The InChIKey is ULVUNECZALJPDW-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H34O6/c1-21(2)18-33-26-14-10-24(11-15-26)29(31)35-20-28(23-8-6-5-7-9-23)36-30(32)25-12-16-27(17-13-25)34-19-22(3)4/h5-17,21-22,28H,18-20H2,1-4H3/t28-/m1/s1.
What are the key properties of [(2S)-2-[4-(2-methylpropoxy)benzoyl]oxy-2-phenylethyl] 4-(2-methylpropoxy)benzoate?
[(2S)-2-[4-(2-methylpropoxy)benzoyl]oxy-2-phenylethyl] 4-(2-methylpropoxy)benzoate has a molecular weight of 490.60 g/mol, XLogP of 6.51, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[4-(2-methylpropoxy)benzoyl]oxy-2-phenylethyl] 4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 22838168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).