[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-butoxy-3-methoxybenzoate

C22H26O7 — CID 42970701

IUPAC[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-butoxy-3-methoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)c2ccc(OC)cc2OC)cc1OC
InChIInChI=1S/C22H26O7/c1-5-6-11-28-19-10-7-15(12-21(19)27-4)22(24)29-14-18(23)17-9-8-16(25-2)13-20(17)26-3/h7-10,12-13H,5-6,11,14H2,1-4H3
InChIKeyDBKTWFNZULPWOK-UHFFFAOYSA-N
MW402.44 g/mol
LogP3.93
Rot. Bonds11

About [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-butoxy-3-methoxybenzoate

[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-butoxy-3-methoxybenzoate (PubChem CID 42970701) has the molecular formula C22H26O7 and a molecular weight of 402.44 g/mol. Its IUPAC name is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-butoxy-3-methoxybenzoate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-butoxy-3-methoxybenzoate
PubChem CID42970701
Molecular FormulaC22H26O7
Molecular Weight402.44 g/mol
Exact Mass402.17
IUPAC Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-butoxy-3-methoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)c2ccc(OC)cc2OC)cc1OC
InChIInChI=1S/C22H26O7/c1-5-6-11-28-19-10-7-15(12-21(19)27-4)22(24)29-14-18(23)17-9-8-16(25-2)13-20(17)26-3/h7-10,12-13H,5-6,11,14H2,1-4H3
InChIKeyDBKTWFNZULPWOK-UHFFFAOYSA-N
XLogP3.93
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501210
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7864763
[2-oxo-2-(4-phenylphenyl)ethyl] 4-butoxy-3-methoxybenzoate
CID 5183525
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(4-methylphenyl)benzoate
CID 23993413
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133589
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-phenylbenzoate
CID 2520644
propyl 3-methoxy-4-pentoxybenzoate
CID 82186336
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8657144
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2637857
[2-(4-ethoxyphenyl)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 8023897
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833977
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-methoxybenzoate
CID 2510229

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-butoxy-3-methoxybenzoate?
The IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-butoxy-3-methoxybenzoate (CID 42970701) is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-butoxy-3-methoxybenzoate.
What is the SMILES notation for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-butoxy-3-methoxybenzoate?
The canonical SMILES for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-butoxy-3-methoxybenzoate is CCCCOc1ccc(C(=O)OCC(=O)c2ccc(OC)cc2OC)cc1OC.
What is the InChIKey of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-butoxy-3-methoxybenzoate?
The InChIKey is DBKTWFNZULPWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O7/c1-5-6-11-28-19-10-7-15(12-21(19)27-4)22(24)29-14-18(23)17-9-8-16(25-2)13-20(17)26-3/h7-10,12-13H,5-6,11,14H2,1-4H3.
What are the key properties of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-butoxy-3-methoxybenzoate?
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-butoxy-3-methoxybenzoate has a molecular weight of 402.44 g/mol, XLogP of 3.93, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-butoxy-3-methoxybenzoate is sourced from PubChem (CID 42970701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).