[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate

C21H24O6 — CID 7810802

IUPAC[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
SMILESCCc1ccc(C(=O)[C@@H](C)OC(=O)c2cc(OC)c(OC)cc2OC)cc1
InChIInChI=1S/C21H24O6/c1-6-14-7-9-15(10-8-14)20(22)13(2)27-21(23)16-11-18(25-4)19(26-5)12-17(16)24-3/h7-13H,6H2,1-5H3/t13-/m1/s1
InChIKeyVZXPWJUBIZITCF-CYBMUJFWSA-N
MW372.42 g/mol
LogP3.70
Rot. Bonds8

About [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate

[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate (PubChem CID 7810802) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
PubChem CID7810802
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
SMILESCCc1ccc(C(=O)[C@@H](C)OC(=O)c2cc(OC)c(OC)cc2OC)cc1
InChIInChI=1S/C21H24O6/c1-6-14-7-9-15(10-8-14)20(22)13(2)27-21(23)16-11-18(25-4)19(26-5)12-17(16)24-3/h7-13H,6H2,1-5H3/t13-/m1/s1
InChIKeyVZXPWJUBIZITCF-CYBMUJFWSA-N
XLogP3.70
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate
CID 7767644
4-O-[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239598
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 7196715
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-phenoxybenzoate
CID 7760769
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253548
(1-oxo-1-phenylpropan-2-yl) 4-amino-5-chloro-2-methoxybenzoate
CID 16578310
[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 5-fluoro-2-methoxybenzoate
CID 31221524
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 7698131
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7582295
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7561181
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 7291655
propan-2-yl 5-ethyl-2-methoxybenzoate
CID 82551716

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate?
The IUPAC name of [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate (CID 7810802) is [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate.
What is the SMILES notation for [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate?
The canonical SMILES for [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate is CCc1ccc(C(=O)[C@@H](C)OC(=O)c2cc(OC)c(OC)cc2OC)cc1.
What is the InChIKey of [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate?
The InChIKey is VZXPWJUBIZITCF-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H24O6/c1-6-14-7-9-15(10-8-14)20(22)13(2)27-21(23)16-11-18(25-4)19(26-5)12-17(16)24-3/h7-13H,6H2,1-5H3/t13-/m1/s1.
What are the key properties of [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate?
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate has a molecular weight of 372.42 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate is sourced from PubChem (CID 7810802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).