methyl 4,5-dimethoxy-2-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]benzoate

C22H25NO7 — CID 26176842

IUPACmethyl 4,5-dimethoxy-2-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]benzoate
SMILESC=CCc1ccc(OCC(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)c(OC)c1
InChIInChI=1S/C22H25NO7/c1-6-7-14-8-9-17(18(10-14)26-2)30-13-21(24)23-16-12-20(28-4)19(27-3)11-15(16)22(25)29-5/h6,8-12H,1,7,13H2,2-5H3,(H,23,24)
InChIKeyLKIIGHLRWZWHIE-UHFFFAOYSA-N
MW415.44 g/mol
LogP3.24
Rot. Bonds10

About methyl 4,5-dimethoxy-2-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]benzoate

methyl 4,5-dimethoxy-2-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]benzoate (PubChem CID 26176842) has the molecular formula C22H25NO7 and a molecular weight of 415.44 g/mol. Its IUPAC name is methyl 4,5-dimethoxy-2-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4,5-dimethoxy-2-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]benzoate
PubChem CID26176842
Molecular FormulaC22H25NO7
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC Namemethyl 4,5-dimethoxy-2-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]benzoate
SMILESC=CCc1ccc(OCC(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)c(OC)c1
InChIInChI=1S/C22H25NO7/c1-6-7-14-8-9-17(18(10-14)26-2)30-13-21(24)23-16-12-20(28-4)19(27-3)11-15(16)22(25)29-5/h6,8-12H,1,7,13H2,2-5H3,(H,23,24)
InChIKeyLKIIGHLRWZWHIE-UHFFFAOYSA-N
XLogP3.24
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxy-5-methylphenyl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 26216393
N-(2-acetylphenyl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 18168528
N-(2-bromophenyl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 26216414
2-(2-methoxy-4-prop-2-enylphenoxy)acetohydrazide
CID 764178
N-(5-bromo-2-pyridinyl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 78799662
methyl 2-[[2-(2-ethoxyphenoxy)acetyl]amino]-4,5-dimethoxybenzoate
CID 7917770
N-(4-ethoxyphenyl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 26915649
N-(3-methoxyphenyl)-2-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]benzamide
CID 47005052
methyl 4,5-dimethoxy-2-[(2-methoxyacetyl)amino]benzoate
CID 2808926
N-butyl-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 78767935
methyl 2-[[2-(4-bromo-2-methylphenoxy)acetyl]amino]-4,5-dimethoxybenzoate
CID 1328483
S-[4-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56529727

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethoxy-2-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]benzoate?
The IUPAC name of methyl 4,5-dimethoxy-2-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]benzoate (CID 26176842) is methyl 4,5-dimethoxy-2-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4,5-dimethoxy-2-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]benzoate?
The canonical SMILES for methyl 4,5-dimethoxy-2-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]benzoate is C=CCc1ccc(OCC(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)c(OC)c1.
What is the InChIKey of methyl 4,5-dimethoxy-2-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]benzoate?
The InChIKey is LKIIGHLRWZWHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO7/c1-6-7-14-8-9-17(18(10-14)26-2)30-13-21(24)23-16-12-20(28-4)19(27-3)11-15(16)22(25)29-5/h6,8-12H,1,7,13H2,2-5H3,(H,23,24).
What are the key properties of methyl 4,5-dimethoxy-2-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]benzoate?
methyl 4,5-dimethoxy-2-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]benzoate has a molecular weight of 415.44 g/mol, XLogP of 3.24, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethoxy-2-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 26176842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).