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

C20H20ClNO5 — CID 2121371

IUPACethyl 4-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClNO5/c1-4-26-20(25)19-13(3)22-12(2)18(19)16(23)11-27-17(24)10-7-14-5-8-15(21)9-6-14/h5-10,22H,4,11H2,1-3H3/b10-7+
InChIKeyPTLPPVNZEDMXLD-JXMROGBWSA-N
MW389.84 g/mol
LogP3.90
Rot. Bonds7

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

ethyl 4-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 2121371) has the molecular formula C20H20ClNO5 and a molecular weight of 389.84 g/mol. Its IUPAC name is ethyl 4-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID2121371
Molecular FormulaC20H20ClNO5
Molecular Weight389.84 g/mol
Exact Mass389.10
IUPAC Nameethyl 4-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClNO5/c1-4-26-20(25)19-13(3)22-12(2)18(19)16(23)11-27-17(24)10-7-14-5-8-15(21)9-6-14/h5-10,22H,4,11H2,1-3H3/b10-7+
InChIKeyPTLPPVNZEDMXLD-JXMROGBWSA-N
XLogP3.90
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 53.90
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 2121371) is ethyl 4-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is PTLPPVNZEDMXLD-JXMROGBWSA-N. The full InChI is InChI=1S/C20H20ClNO5/c1-4-26-20(25)19-13(3)22-12(2)18(19)16(23)11-27-17(24)10-7-14-5-8-15(21)9-6-14/h5-10,22H,4,11H2,1-3H3/b10-7+.
What are the key properties of ethyl 4-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 389.84 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2121371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).