[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(2-methylpropoxy)benzoate

C22H26O7 — CID 16503104

IUPAC[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(2-methylpropoxy)benzoate
SMILESCOc1cc(C(=O)COC(=O)c2ccc(OCC(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C22H26O7/c1-14(2)12-28-17-8-6-15(7-9-17)22(24)29-13-18(23)16-10-19(25-3)21(27-5)20(11-16)26-4/h6-11,14H,12-13H2,1-5H3
InChIKeyJIKLXRVBEGCJLF-UHFFFAOYSA-N
MW402.44 g/mol
LogP3.79
Rot. Bonds10

About [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(2-methylpropoxy)benzoate

[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(2-methylpropoxy)benzoate (PubChem CID 16503104) has the molecular formula C22H26O7 and a molecular weight of 402.44 g/mol. Its IUPAC name is [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(2-methylpropoxy)benzoate
PubChem CID16503104
Molecular FormulaC22H26O7
Molecular Weight402.44 g/mol
Exact Mass402.17
IUPAC Name[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(2-methylpropoxy)benzoate
SMILESCOc1cc(C(=O)COC(=O)c2ccc(OCC(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C22H26O7/c1-14(2)12-28-17-8-6-15(7-9-17)22(24)29-13-18(23)16-10-19(25-3)21(27-5)20(11-16)26-4/h6-11,14H,12-13H2,1-5H3
InChIKeyJIKLXRVBEGCJLF-UHFFFAOYSA-N
XLogP3.79
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 16503166
[2-(4-acetamidophenyl)-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7194212
(2-naphthalen-2-yl-2-oxoethyl) 3,4,5-trimethoxybenzoate
CID 40612973
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-methoxybenzoate
CID 2510229
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678570
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7486965
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 7489220
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(2-methylpropoxy)benzoate
CID 2680608
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,3-dimethoxybenzoate
CID 2358791
[4-(2-methylpropoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate
CID 17149614
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2612428
3,4,5-trimethoxy-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4930269

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(2-methylpropoxy)benzoate?
The IUPAC name of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(2-methylpropoxy)benzoate (CID 16503104) is [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(2-methylpropoxy)benzoate.
What is the SMILES notation for [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(2-methylpropoxy)benzoate?
The canonical SMILES for [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(2-methylpropoxy)benzoate is COc1cc(C(=O)COC(=O)c2ccc(OCC(C)C)cc2)cc(OC)c1OC.
What is the InChIKey of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(2-methylpropoxy)benzoate?
The InChIKey is JIKLXRVBEGCJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O7/c1-14(2)12-28-17-8-6-15(7-9-17)22(24)29-13-18(23)16-10-19(25-3)21(27-5)20(11-16)26-4/h6-11,14H,12-13H2,1-5H3.
What are the key properties of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(2-methylpropoxy)benzoate?
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(2-methylpropoxy)benzoate has a molecular weight of 402.44 g/mol, XLogP of 3.79, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 16503104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).