2-methylpropyl 3-[2-(4-propan-2-ylphenoxy)acetyl]oxybenzoate

C22H26O5 — CID 17171143

IUPAC2-methylpropyl 3-[2-(4-propan-2-ylphenoxy)acetyl]oxybenzoate
SMILESCC(C)COC(=O)c1cccc(OC(=O)COc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C22H26O5/c1-15(2)13-26-22(24)18-6-5-7-20(12-18)27-21(23)14-25-19-10-8-17(9-11-19)16(3)4/h5-12,15-16H,13-14H2,1-4H3
InChIKeyQVFWUPNAYZYDOI-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.61
Rot. Bonds8

About 2-methylpropyl 3-[2-(4-propan-2-ylphenoxy)acetyl]oxybenzoate

2-methylpropyl 3-[2-(4-propan-2-ylphenoxy)acetyl]oxybenzoate (PubChem CID 17171143) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is 2-methylpropyl 3-[2-(4-propan-2-ylphenoxy)acetyl]oxybenzoate.

Molecular Properties

Compound Name2-methylpropyl 3-[2-(4-propan-2-ylphenoxy)acetyl]oxybenzoate
PubChem CID17171143
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Name2-methylpropyl 3-[2-(4-propan-2-ylphenoxy)acetyl]oxybenzoate
SMILESCC(C)COC(=O)c1cccc(OC(=O)COc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C22H26O5/c1-15(2)13-26-22(24)18-6-5-7-20(12-18)27-21(23)14-25-19-10-8-17(9-11-19)16(3)4/h5-12,15-16H,13-14H2,1-4H3
InChIKeyQVFWUPNAYZYDOI-UHFFFAOYSA-N
XLogP4.61
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 4-[2-(4-methoxyphenoxy)acetyl]oxybenzoate
CID 17149601
propan-2-yl 3-[2-(4-ethylphenoxy)acetyl]oxybenzoate
CID 17162390
2-methylpropyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17171202
2-phenoxyethyl 3-[2-(4-chlorophenoxy)acetyl]oxybenzoate
CID 17161814
methyl 3-[2-(4-propanoylphenoxy)acetyl]oxybenzoate
CID 7751823
bis(4-propan-2-ylphenyl) benzene-1,3-dicarboxylate
CID 91739884
2-methoxyethyl 3-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoate
CID 17170795
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-(2-methylpropoxy)benzoate
CID 17161912
methyl 3-[2-(3,4-dimethylphenoxy)acetyl]oxybenzoate
CID 8840234
2-methylpropyl 3-aminobenzoate
CID 15914844
1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate
CID 22571196
3-[4-(4-propan-2-ylphenoxy)butoxy]benzoic acid
CID 82097997

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[2-(4-propan-2-ylphenoxy)acetyl]oxybenzoate?
The IUPAC name of 2-methylpropyl 3-[2-(4-propan-2-ylphenoxy)acetyl]oxybenzoate (CID 17171143) is 2-methylpropyl 3-[2-(4-propan-2-ylphenoxy)acetyl]oxybenzoate.
What is the SMILES notation for 2-methylpropyl 3-[2-(4-propan-2-ylphenoxy)acetyl]oxybenzoate?
The canonical SMILES for 2-methylpropyl 3-[2-(4-propan-2-ylphenoxy)acetyl]oxybenzoate is CC(C)COC(=O)c1cccc(OC(=O)COc2ccc(C(C)C)cc2)c1.
What is the InChIKey of 2-methylpropyl 3-[2-(4-propan-2-ylphenoxy)acetyl]oxybenzoate?
The InChIKey is QVFWUPNAYZYDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O5/c1-15(2)13-26-22(24)18-6-5-7-20(12-18)27-21(23)14-25-19-10-8-17(9-11-19)16(3)4/h5-12,15-16H,13-14H2,1-4H3.
What are the key properties of 2-methylpropyl 3-[2-(4-propan-2-ylphenoxy)acetyl]oxybenzoate?
2-methylpropyl 3-[2-(4-propan-2-ylphenoxy)acetyl]oxybenzoate has a molecular weight of 370.45 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-[2-(4-propan-2-ylphenoxy)acetyl]oxybenzoate is sourced from PubChem (CID 17171143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).