ethyl 4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C20H23NO4 — CID 16558659

IUPACethyl 4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)/C=C/c2ccccc2OCC)c1C
InChIInChI=1S/C20H23NO4/c1-5-24-17-10-8-7-9-15(17)11-12-16(22)18-13(3)19(21-14(18)4)20(23)25-6-2/h7-12,21H,5-6H2,1-4H3/b12-11+
InChIKeyPHXFBTRCOSHHDJ-VAWYXSNFSA-N
MW341.41 g/mol
LogP4.10
Rot. Bonds7

About ethyl 4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 16558659) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is ethyl 4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID16558659
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Nameethyl 4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)/C=C/c2ccccc2OCC)c1C
InChIInChI=1S/C20H23NO4/c1-5-24-17-10-8-7-9-15(17)11-12-16(22)18-13(3)19(21-14(18)4)20(23)25-6-2/h7-12,21H,5-6H2,1-4H3/b12-11+
InChIKeyPHXFBTRCOSHHDJ-VAWYXSNFSA-N
XLogP4.10
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 6218133
ethyl 4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 9211613
ethyl 3,5-dimethyl-4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-1H-pyrrole-2-carboxylate
CID 7516294
ethyl 3,5-dimethyl-4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1H-pyrrole-2-carboxylate
CID 9211587
(E)-3-(2-ethoxyphenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 60503498
ethyl 4-[3-(dimethylamino)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 68561273
(E)-3-(2-ethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 39369360
4-[(E)-3-(2-bromophenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 9187926
2-O-(2-ethoxyphenyl) 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 55755829
ethyl 3,5-dimethyl-4-[(E)-3-(4-morpholin-4-ylphenyl)prop-2-enoyl]-1H-pyrrole-2-carboxylate
CID 9211611
4-O-ethyl 2-O-(2-methoxyphenyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 51149667
ethyl 2-[2-(3-oxo-3-phenylprop-1-enyl)phenoxy]acetate
CID 141232127

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 16558659) is ethyl 4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)/C=C/c2ccccc2OCC)c1C.
What is the InChIKey of ethyl 4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is PHXFBTRCOSHHDJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H23NO4/c1-5-24-17-10-8-7-9-15(17)11-12-16(22)18-13(3)19(21-14(18)4)20(23)25-6-2/h7-12,21H,5-6H2,1-4H3/b12-11+.
What are the key properties of ethyl 4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 16558659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).