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

C20H23NO5 — CID 9211613

IUPACethyl 4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)/C=C/c2ccc(OC)cc2OC)c1C
InChIInChI=1S/C20H23NO5/c1-6-26-20(23)19-12(2)18(13(3)21-19)16(22)10-8-14-7-9-15(24-4)11-17(14)25-5/h7-11,21H,6H2,1-5H3/b10-8+
InChIKeyPJCNODNQONAZRD-CSKARUKUSA-N
MW357.41 g/mol
LogP3.72
Rot. Bonds7

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

ethyl 4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 9211613) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is ethyl 4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID9211613
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Nameethyl 4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)/C=C/c2ccc(OC)cc2OC)c1C
InChIInChI=1S/C20H23NO5/c1-6-26-20(23)19-12(2)18(13(3)21-19)16(22)10-8-14-7-9-15(24-4)11-17(14)25-5/h7-11,21H,6H2,1-5H3/b10-8+
InChIKeyPJCNODNQONAZRD-CSKARUKUSA-N
XLogP3.72
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16558659
4-O-[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2638962
2-O-[(2,5-dimethoxyphenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8572870
ethyl 4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 6218133
ethyl 3,5-dimethyl-4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-1H-pyrrole-2-carboxylate
CID 7516294
ethyl 5-[(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17398519
ethyl 2,4-dimethyl-5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1H-pyrrole-3-carboxylate
CID 9447194
2-O-ethyl 4-O-[(4-methoxyphenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16577366
ethyl 3,5-dimethyl-4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1H-pyrrole-2-carboxylate
CID 9211587
(1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552465
ethyl 4-[3-(dimethylamino)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 68561273
2-O-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 41023044

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 9211613) is ethyl 4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)/C=C/c2ccc(OC)cc2OC)c1C.
What is the InChIKey of ethyl 4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is PJCNODNQONAZRD-CSKARUKUSA-N. The full InChI is InChI=1S/C20H23NO5/c1-6-26-20(23)19-12(2)18(13(3)21-19)16(22)10-8-14-7-9-15(24-4)11-17(14)25-5/h7-11,21H,6H2,1-5H3/b10-8+.
What are the key properties of ethyl 4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9211613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).