ethyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-pyrrole-3-carboxylate

C17H19NO4 — CID 23567916

IUPACethyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc[nH]c1/C=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C17H19NO4/c1-4-22-17(19)13-9-10-18-14(13)7-5-12-6-8-15(20-2)16(11-12)21-3/h5-11,18H,4H2,1-3H3/b7-5+
InChIKeyCMJSWNBWUQMODR-FNORWQNLSA-N
MW301.34 g/mol
LogP3.38
Rot. Bonds6

About ethyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-pyrrole-3-carboxylate

ethyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-pyrrole-3-carboxylate (PubChem CID 23567916) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is ethyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-pyrrole-3-carboxylate
PubChem CID23567916
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Nameethyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc[nH]c1/C=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C17H19NO4/c1-4-22-17(19)13-9-10-18-14(13)7-5-12-6-8-15(20-2)16(11-12)21-3/h5-11,18H,4H2,1-3H3/b7-5+
InChIKeyCMJSWNBWUQMODR-FNORWQNLSA-N
XLogP3.38
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]benzoate
CID 21190809
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1219697
ethyl 5-ethenyl-2-methoxybenzoate
CID 172649040
ethyl 5-acetyl-2-methoxybenzoate
CID 97035919
ethyl 5-amino-2-methoxybenzoate
CID 22180184
1-(3,4-dimethoxyphenyl)pent-1-en-3-one
CID 85437711
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
ethyl (2Z,4E)-2-acetyl-5-(3,4-dimethoxyphenyl)-3-hydroxypenta-2,4-dienoate
CID 54708161
ethyl 5-(hydroxymethyl)-2-methoxybenzoate
CID 131750236
[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl] acetate
CID 5387771
ethane;ethyl 2-methyl-1H-pyrrole-3-carboxylate
CID 145287449
ethyl 5-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate
CID 2373035

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-pyrrole-3-carboxylate (CID 23567916) is ethyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1cc[nH]c1/C=C/c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-pyrrole-3-carboxylate?
The InChIKey is CMJSWNBWUQMODR-FNORWQNLSA-N. The full InChI is InChI=1S/C17H19NO4/c1-4-22-17(19)13-9-10-18-14(13)7-5-12-6-8-15(20-2)16(11-12)21-3/h5-11,18H,4H2,1-3H3/b7-5+.
What are the key properties of ethyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-pyrrole-3-carboxylate?
ethyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-pyrrole-3-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 23567916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).