[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate

C23H26O6 — CID 17201584

IUPAC[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate
SMILESCC(C)COc1ccc(C(=O)Oc2ccc(C(=O)OCC3CCCO3)cc2)cc1
InChIInChI=1S/C23H26O6/c1-16(2)14-27-19-9-5-18(6-10-19)23(25)29-20-11-7-17(8-12-20)22(24)28-15-21-4-3-13-26-21/h5-12,16,21H,3-4,13-15H2,1-2H3
InChIKeyXMGUGOXJGDCTNJ-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.28
Rot. Bonds8

About [4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate

[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate (PubChem CID 17201584) has the molecular formula C23H26O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is [4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate
PubChem CID17201584
Molecular FormulaC23H26O6
Molecular Weight398.46 g/mol
Exact Mass398.17
IUPAC Name[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate
SMILESCC(C)COc1ccc(C(=O)Oc2ccc(C(=O)OCC3CCCO3)cc2)cc1
InChIInChI=1S/C23H26O6/c1-16(2)14-27-19-9-5-18(6-10-19)23(25)29-20-11-7-17(8-12-20)22(24)28-15-21-4-3-13-26-21/h5-12,16,21H,3-4,13-15H2,1-2H3
InChIKeyXMGUGOXJGDCTNJ-UHFFFAOYSA-N
XLogP4.28
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-pentoxybenzoate
CID 17201582
[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-phenylbenzoate
CID 17201510
(4-methoxycarbonylphenyl) 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 2677890
[4-(2-methylpropoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate
CID 17149614
oxolan-2-ylmethyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17178841
4-(2-methylpropoxy)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7394154
oxolan-2-ylmethyl 4-[2-(4-phenylphenoxy)propanoyloxy]benzoate
CID 17201593
[4-[[(2R)-oxolan-2-yl]methoxycarbonyl]phenyl] 2-fluorobenzoate
CID 26256561
oxolan-2-ylmethyl 4-aminobenzoate
CID 21240891
[2-oxo-3-[4-[[(2R)-oxolan-2-yl]methoxy]benzoyl]oxypropyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 29182803
[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-nitrobenzoate
CID 17201532
[(2R)-oxolan-2-yl]methyl 4-[(1-methylimidazol-2-yl)methoxy]benzoate
CID 97185490

Frequently Asked Questions

What is the IUPAC name of [4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate?
The IUPAC name of [4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate (CID 17201584) is [4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate.
What is the SMILES notation for [4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate?
The canonical SMILES for [4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate is CC(C)COc1ccc(C(=O)Oc2ccc(C(=O)OCC3CCCO3)cc2)cc1.
What is the InChIKey of [4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate?
The InChIKey is XMGUGOXJGDCTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O6/c1-16(2)14-27-19-9-5-18(6-10-19)23(25)29-20-11-7-17(8-12-20)22(24)28-15-21-4-3-13-26-21/h5-12,16,21H,3-4,13-15H2,1-2H3.
What are the key properties of [4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate?
[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate has a molecular weight of 398.46 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 17201584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).