methyl (4Z)-1-(4-chlorophenyl)-2-methyl-5-oxo-4-[(3-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate

C23H20ClNO4 — CID 94846981

IUPACmethyl (4Z)-1-(4-chlorophenyl)-2-methyl-5-oxo-4-[(3-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate
SMILESC=CCOc1cccc(/C=C2\C(=O)N(c3ccc(Cl)cc3)C(C)=C2C(=O)OC)c1
InChIInChI=1S/C23H20ClNO4/c1-4-12-29-19-7-5-6-16(13-19)14-20-21(23(27)28-3)15(2)25(22(20)26)18-10-8-17(24)9-11-18/h4-11,13-14H,1,12H2,2-3H3/b20-14-
InChIKeyGOEGVEWPACHNHW-ZHZULCJRSA-N
MW409.87 g/mol
LogP4.78
Rot. Bonds6

About methyl (4Z)-1-(4-chlorophenyl)-2-methyl-5-oxo-4-[(3-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate

methyl (4Z)-1-(4-chlorophenyl)-2-methyl-5-oxo-4-[(3-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate (PubChem CID 94846981) has the molecular formula C23H20ClNO4 and a molecular weight of 409.87 g/mol. Its IUPAC name is methyl (4Z)-1-(4-chlorophenyl)-2-methyl-5-oxo-4-[(3-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-1-(4-chlorophenyl)-2-methyl-5-oxo-4-[(3-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate
PubChem CID94846981
Molecular FormulaC23H20ClNO4
Molecular Weight409.87 g/mol
Exact Mass409.11
IUPAC Namemethyl (4Z)-1-(4-chlorophenyl)-2-methyl-5-oxo-4-[(3-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate
SMILESC=CCOc1cccc(/C=C2\C(=O)N(c3ccc(Cl)cc3)C(C)=C2C(=O)OC)c1
InChIInChI=1S/C23H20ClNO4/c1-4-12-29-19-7-5-6-16(13-19)14-20-21(23(27)28-3)15(2)25(22(20)26)18-10-8-17(24)9-11-18/h4-11,13-14H,1,12H2,2-3H3/b20-14-
InChIKeyGOEGVEWPACHNHW-ZHZULCJRSA-N
XLogP4.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-1-(4-chlorophenyl)-2-methyl-5-oxo-4-[(3-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-1-(4-chlorophenyl)-2-methyl-5-oxo-4-[(3-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate (CID 94846981) is methyl (4Z)-1-(4-chlorophenyl)-2-methyl-5-oxo-4-[(3-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-1-(4-chlorophenyl)-2-methyl-5-oxo-4-[(3-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-1-(4-chlorophenyl)-2-methyl-5-oxo-4-[(3-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate is C=CCOc1cccc(/C=C2\C(=O)N(c3ccc(Cl)cc3)C(C)=C2C(=O)OC)c1.
What is the InChIKey of methyl (4Z)-1-(4-chlorophenyl)-2-methyl-5-oxo-4-[(3-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate?
The InChIKey is GOEGVEWPACHNHW-ZHZULCJRSA-N. The full InChI is InChI=1S/C23H20ClNO4/c1-4-12-29-19-7-5-6-16(13-19)14-20-21(23(27)28-3)15(2)25(22(20)26)18-10-8-17(24)9-11-18/h4-11,13-14H,1,12H2,2-3H3/b20-14-.
What are the key properties of methyl (4Z)-1-(4-chlorophenyl)-2-methyl-5-oxo-4-[(3-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate?
methyl (4Z)-1-(4-chlorophenyl)-2-methyl-5-oxo-4-[(3-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate has a molecular weight of 409.87 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-1-(4-chlorophenyl)-2-methyl-5-oxo-4-[(3-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate is sourced from PubChem (CID 94846981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).