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

C18H17Cl2NO3 — CID 6218133

IUPACethyl 4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)/C=C/c2cccc(Cl)c2Cl)c1C
InChIInChI=1S/C18H17Cl2NO3/c1-4-24-18(23)17-10(2)15(11(3)21-17)14(22)9-8-12-6-5-7-13(19)16(12)20/h5-9,21H,4H2,1-3H3/b9-8+
InChIKeyYNEWIXIPSIHPDS-CMDGGOBGSA-N
MW366.24 g/mol
LogP5.01
Rot. Bonds5

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

ethyl 4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 6218133) has the molecular formula C18H17Cl2NO3 and a molecular weight of 366.24 g/mol. Its IUPAC name is ethyl 4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID6218133
Molecular FormulaC18H17Cl2NO3
Molecular Weight366.24 g/mol
Exact Mass365.06
IUPAC Nameethyl 4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)/C=C/c2cccc(Cl)c2Cl)c1C
InChIInChI=1S/C18H17Cl2NO3/c1-4-24-18(23)17-10(2)15(11(3)21-17)14(22)9-8-12-6-5-7-13(19)16(12)20/h5-9,21H,4H2,1-3H3/b9-8+
InChIKeyYNEWIXIPSIHPDS-CMDGGOBGSA-N
XLogP5.01
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.24
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
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
ethyl 4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 9211613
2-O-[(2-chlorophenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2483201
ethyl 4-[3-(dimethylamino)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 68561273
ethyl 4-[(2-chlorophenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 43953851
4-O-[(1S)-1-(2-chlorophenyl)ethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198823
ethyl 3,5-dimethyl-4-[(E)-3-(4-morpholin-4-ylphenyl)prop-2-enoyl]-1H-pyrrole-2-carboxylate
CID 9211611
ethyl 4-[2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 8022257
4-[(E)-3-(2-bromophenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 9187926
ethyl 5-[(2S)-2-(2-chlorophenoxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7816032

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 6218133) is ethyl 4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)/C=C/c2cccc(Cl)c2Cl)c1C.
What is the InChIKey of ethyl 4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is YNEWIXIPSIHPDS-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H17Cl2NO3/c1-4-24-18(23)17-10(2)15(11(3)21-17)14(22)9-8-12-6-5-7-13(19)16(12)20/h5-9,21H,4H2,1-3H3/b9-8+.
What are the key properties of ethyl 4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 366.24 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 6218133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).