2-methylpropyl 4-[(2-acetyloxyphenyl)methyl]benzoate

C20H22O4 — CID 22380592

IUPAC2-methylpropyl 4-[(2-acetyloxyphenyl)methyl]benzoate
SMILESCC(=O)Oc1ccccc1Cc1ccc(C(=O)OCC(C)C)cc1
InChIInChI=1S/C20H22O4/c1-14(2)13-23-20(22)17-10-8-16(9-11-17)12-18-6-4-5-7-19(18)24-15(3)21/h4-11,14H,12-13H2,1-3H3
InChIKeyGOQUWIHHJYPDHE-UHFFFAOYSA-N
MW326.39 g/mol
LogP4.02
Rot. Bonds6

About 2-methylpropyl 4-[(2-acetyloxyphenyl)methyl]benzoate

2-methylpropyl 4-[(2-acetyloxyphenyl)methyl]benzoate (PubChem CID 22380592) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is 2-methylpropyl 4-[(2-acetyloxyphenyl)methyl]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[(2-acetyloxyphenyl)methyl]benzoate
PubChem CID22380592
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name2-methylpropyl 4-[(2-acetyloxyphenyl)methyl]benzoate
SMILESCC(=O)Oc1ccccc1Cc1ccc(C(=O)OCC(C)C)cc1
InChIInChI=1S/C20H22O4/c1-14(2)13-23-20(22)17-10-8-16(9-11-17)12-18-6-4-5-7-19(18)24-15(3)21/h4-11,14H,12-13H2,1-3H3
InChIKeyGOQUWIHHJYPDHE-UHFFFAOYSA-N
XLogP4.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 4-[[2-(1,2-dihydroxypropoxy)phenyl]methyl]benzoate
CID 90945172
[2-[[4-[di(propan-2-yl)carbamoyl]phenyl]methyl]phenyl] acetate
CID 22380624
2-methylpropyl 4-(hydroxymethyl)benzoate
CID 150293038
2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate
CID 174922501
2-methylpropyl 4-(2-amino-2-sulfanylideneethyl)benzoate
CID 82179702
2-methylpropyl 4-aminobenzoate
CID 23616374
(2-acetyloxyphenyl)methyl acetate
CID 10889107
bis[(2S)-2-acetyloxypropyl] benzene-1,4-dicarboxylate
CID 67865625
2-methylpropyl 4-phenylmethoxybenzoate
CID 19702441
2-methylpropyl 2-benzoylbenzoate
CID 142743650
[4-(2-methylpropoxycarbonyl)phenyl] 5-bromofuran-2-carboxylate
CID 17149583
2-methylpropyl 2-(2-methylpropanoyl)benzoate
CID 142743653

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[(2-acetyloxyphenyl)methyl]benzoate?
The IUPAC name of 2-methylpropyl 4-[(2-acetyloxyphenyl)methyl]benzoate (CID 22380592) is 2-methylpropyl 4-[(2-acetyloxyphenyl)methyl]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[(2-acetyloxyphenyl)methyl]benzoate?
The canonical SMILES for 2-methylpropyl 4-[(2-acetyloxyphenyl)methyl]benzoate is CC(=O)Oc1ccccc1Cc1ccc(C(=O)OCC(C)C)cc1.
What is the InChIKey of 2-methylpropyl 4-[(2-acetyloxyphenyl)methyl]benzoate?
The InChIKey is GOQUWIHHJYPDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-14(2)13-23-20(22)17-10-8-16(9-11-17)12-18-6-4-5-7-19(18)24-15(3)21/h4-11,14H,12-13H2,1-3H3.
What are the key properties of 2-methylpropyl 4-[(2-acetyloxyphenyl)methyl]benzoate?
2-methylpropyl 4-[(2-acetyloxyphenyl)methyl]benzoate has a molecular weight of 326.39 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[(2-acetyloxyphenyl)methyl]benzoate is sourced from PubChem (CID 22380592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).