[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate

C21H22O7 — CID 18123440

IUPAC[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(C(=O)OCC(=O)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C21H22O7/c1-5-10-27-18-9-7-15(12-20(18)26-4)21(23)28-13-16(22)14-6-8-17(24-2)19(11-14)25-3/h5-9,11-12H,1,10,13H2,2-4H3
InChIKeyNPAOJHPFSOIPQP-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.32
Rot. Bonds10

About [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate (PubChem CID 18123440) has the molecular formula C21H22O7 and a molecular weight of 386.40 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate
PubChem CID18123440
Molecular FormulaC21H22O7
Molecular Weight386.40 g/mol
Exact Mass386.14
IUPAC Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(C(=O)OCC(=O)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C21H22O7/c1-5-10-27-18-9-7-15(12-20(18)26-4)21(23)28-13-16(22)14-6-8-17(24-2)19(11-14)25-3/h5-9,11-12H,1,10,13H2,2-4H3
InChIKeyNPAOJHPFSOIPQP-UHFFFAOYSA-N
XLogP3.32
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811094
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-methoxybenzoate
CID 2510229
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2537878
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678570
pyridin-3-ylmethyl 3-methoxy-4-prop-2-enoxybenzoate
CID 78829849
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate
CID 27284886
4-prop-2-enoxybutyl 3,4-dimethoxybenzoate
CID 174261054
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-cyanobenzoate
CID 2592323
N'-hydroxy-3-methoxy-4-prop-2-enoxybenzenecarboximidamide
CID 54847117
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate
CID 33258152
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2612428
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate
CID 33258058

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate (CID 18123440) is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate is C=CCOc1ccc(C(=O)OCC(=O)c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate?
The InChIKey is NPAOJHPFSOIPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O7/c1-5-10-27-18-9-7-15(12-20(18)26-4)21(23)28-13-16(22)14-6-8-17(24-2)19(11-14)25-3/h5-9,11-12H,1,10,13H2,2-4H3.
What are the key properties of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate?
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate has a molecular weight of 386.40 g/mol, XLogP of 3.32, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate is sourced from PubChem (CID 18123440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).