[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate

C21H24O5 — CID 16501118

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)c2cc(C)ccc2C)ccc1OC(C)C
InChIInChI=1S/C21H24O5/c1-13(2)26-19-9-8-16(11-20(19)24-5)21(23)25-12-18(22)17-10-14(3)6-7-15(17)4/h6-11,13H,12H2,1-5H3
InChIKeyCNCCIVRZHSKXMF-UHFFFAOYSA-N
MW356.42 g/mol
LogP4.14
Rot. Bonds7

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate (PubChem CID 16501118) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
PubChem CID16501118
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)c2cc(C)ccc2C)ccc1OC(C)C
InChIInChI=1S/C21H24O5/c1-13(2)26-19-9-8-16(11-20(19)24-5)21(23)25-12-18(22)17-10-14(3)6-7-15(17)4/h6-11,13H,12H2,1-5H3
InChIKeyCNCCIVRZHSKXMF-UHFFFAOYSA-N
XLogP4.14
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,5-dimethylphenyl)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 2572005
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 882281
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501116
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7681082
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2513375
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,5-dimethylbenzoate
CID 2519588
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,5-dimethylbenzoate
CID 23732985
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2,4-dimethylbenzoate
CID 2543120
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chlorobenzoate
CID 882294
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-bromo-4-methoxybenzoate
CID 7647915
(2-chloro-7-methylquinolin-3-yl)methyl 3-methoxy-4-propan-2-yloxybenzoate
CID 16501037
[2-(4-acetamidoanilino)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501375

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate (CID 16501118) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate is COc1cc(C(=O)OCC(=O)c2cc(C)ccc2C)ccc1OC(C)C.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate?
The InChIKey is CNCCIVRZHSKXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O5/c1-13(2)26-19-9-8-16(11-20(19)24-5)21(23)25-12-18(22)17-10-14(3)6-7-15(17)4/h6-11,13H,12H2,1-5H3.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate has a molecular weight of 356.42 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate is sourced from PubChem (CID 16501118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).