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

C23H28O8 — CID 16503166

IUPAC[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
SMILESCOc1cc(C(=O)OCC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OCC(C)C
InChIInChI=1S/C23H28O8/c1-14(2)12-30-18-8-7-15(9-19(18)26-3)23(25)31-13-17(24)16-10-20(27-4)22(29-6)21(11-16)28-5/h7-11,14H,12-13H2,1-6H3
InChIKeyCWWZERUQKISFDW-UHFFFAOYSA-N
MW432.47 g/mol
LogP3.80
Rot. Bonds11

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

[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate (PubChem CID 16503166) has the molecular formula C23H28O8 and a molecular weight of 432.47 g/mol. Its IUPAC name is [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
PubChem CID16503166
Molecular FormulaC23H28O8
Molecular Weight432.47 g/mol
Exact Mass432.18
IUPAC Name[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
SMILESCOc1cc(C(=O)OCC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OCC(C)C
InChIInChI=1S/C23H28O8/c1-14(2)12-30-18-8-7-15(9-19(18)26-3)23(25)31-13-17(24)16-10-20(27-4)22(29-6)21(11-16)28-5/h7-11,14H,12-13H2,1-6H3
InChIKeyCWWZERUQKISFDW-UHFFFAOYSA-N
XLogP3.80
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(2-methylpropoxy)benzoate
CID 16503104
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7486965
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194505
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 7489220
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194414
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811094
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194469
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7211081
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 16503173
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate
CID 18123440
(2-amino-2-oxoethyl) 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 2535405
[2-(2-acetylanilino)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194535

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate?
The IUPAC name of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate (CID 16503166) is [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate.
What is the SMILES notation for [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate?
The canonical SMILES for [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate is COc1cc(C(=O)OCC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OCC(C)C.
What is the InChIKey of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate?
The InChIKey is CWWZERUQKISFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O8/c1-14(2)12-30-18-8-7-15(9-19(18)26-3)23(25)31-13-17(24)16-10-20(27-4)22(29-6)21(11-16)28-5/h7-11,14H,12-13H2,1-6H3.
What are the key properties of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate?
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate has a molecular weight of 432.47 g/mol, XLogP of 3.80, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 3-methoxy-4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 16503166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).