ethyl 2-cyano-3-(3,5-dimethoxyphenyl)-2-[(3,5-dimethoxyphenyl)methyl]propanoate

C23H27NO6 — CID 24747148

IUPACethyl 2-cyano-3-(3,5-dimethoxyphenyl)-2-[(3,5-dimethoxyphenyl)methyl]propanoate
SMILESCCOC(=O)C(C#N)(Cc1cc(OC)cc(OC)c1)Cc1cc(OC)cc(OC)c1
InChIInChI=1S/C23H27NO6/c1-6-30-22(25)23(15-24,13-16-7-18(26-2)11-19(8-16)27-3)14-17-9-20(28-4)12-21(10-17)29-5/h7-12H,6,13-14H2,1-5H3
InChIKeyHTXMZVJFAJCANG-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.58
Rot. Bonds10

About ethyl 2-cyano-3-(3,5-dimethoxyphenyl)-2-[(3,5-dimethoxyphenyl)methyl]propanoate

ethyl 2-cyano-3-(3,5-dimethoxyphenyl)-2-[(3,5-dimethoxyphenyl)methyl]propanoate (PubChem CID 24747148) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is ethyl 2-cyano-3-(3,5-dimethoxyphenyl)-2-[(3,5-dimethoxyphenyl)methyl]propanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(3,5-dimethoxyphenyl)-2-[(3,5-dimethoxyphenyl)methyl]propanoate
PubChem CID24747148
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Nameethyl 2-cyano-3-(3,5-dimethoxyphenyl)-2-[(3,5-dimethoxyphenyl)methyl]propanoate
SMILESCCOC(=O)C(C#N)(Cc1cc(OC)cc(OC)c1)Cc1cc(OC)cc(OC)c1
InChIInChI=1S/C23H27NO6/c1-6-30-22(25)23(15-24,13-16-7-18(26-2)11-19(8-16)27-3)14-17-9-20(28-4)12-21(10-17)29-5/h7-12H,6,13-14H2,1-5H3
InChIKeyHTXMZVJFAJCANG-UHFFFAOYSA-N
XLogP3.58
TPSA87.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-cyano-3-(3,4-dichlorophenyl)-2-[(3,4-dichlorophenyl)methyl]propanoate
CID 154142826
diethyl 2-acetamido-2-[(3,5-dimethoxyphenyl)methyl]propanedioate
CID 67627357
ethyl 2-benzyl-2-cyano-3-(4-fluorophenyl)propanoate
CID 175273324
ethyl 2-(3-cyano-5-methoxyphenoxy)-2,2-difluoroacetate
CID 103566244
(3,5-dimethoxyphenyl)methylcarbamic acid
CID 67370524
ethyl 2-cyano-5-(3,5-dimethoxyphenyl)-3-oxopentanoate
CID 150616176
ethyl 3-(2-cyanoethyl)-5-methoxybenzoate
CID 134641956
diethyl 2-methylpropanedioate;1,3,5-trimethoxybenzene
CID 174557224
ethyl 2-[3-methoxy-5-(methoxymethyl)phenyl]-2-oxoacetate
CID 117383434
ethyl 2-cyano-2-[(2-nitrophenyl)methyl]butanoate
CID 24834676
3-ethoxycarbonyl-5-methoxybenzoic acid
CID 15472357
ethyl 2-cyano-5-oxo-2-(3-oxopropyl)pentanoate
CID 15888401

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(3,5-dimethoxyphenyl)-2-[(3,5-dimethoxyphenyl)methyl]propanoate?
The IUPAC name of ethyl 2-cyano-3-(3,5-dimethoxyphenyl)-2-[(3,5-dimethoxyphenyl)methyl]propanoate (CID 24747148) is ethyl 2-cyano-3-(3,5-dimethoxyphenyl)-2-[(3,5-dimethoxyphenyl)methyl]propanoate.
What is the SMILES notation for ethyl 2-cyano-3-(3,5-dimethoxyphenyl)-2-[(3,5-dimethoxyphenyl)methyl]propanoate?
The canonical SMILES for ethyl 2-cyano-3-(3,5-dimethoxyphenyl)-2-[(3,5-dimethoxyphenyl)methyl]propanoate is CCOC(=O)C(C#N)(Cc1cc(OC)cc(OC)c1)Cc1cc(OC)cc(OC)c1.
What is the InChIKey of ethyl 2-cyano-3-(3,5-dimethoxyphenyl)-2-[(3,5-dimethoxyphenyl)methyl]propanoate?
The InChIKey is HTXMZVJFAJCANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO6/c1-6-30-22(25)23(15-24,13-16-7-18(26-2)11-19(8-16)27-3)14-17-9-20(28-4)12-21(10-17)29-5/h7-12H,6,13-14H2,1-5H3.
What are the key properties of ethyl 2-cyano-3-(3,5-dimethoxyphenyl)-2-[(3,5-dimethoxyphenyl)methyl]propanoate?
ethyl 2-cyano-3-(3,5-dimethoxyphenyl)-2-[(3,5-dimethoxyphenyl)methyl]propanoate has a molecular weight of 413.47 g/mol, XLogP of 3.58, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-(3,5-dimethoxyphenyl)-2-[(3,5-dimethoxyphenyl)methyl]propanoate is sourced from PubChem (CID 24747148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).