ethyl (4Z)-2-methyl-1-(4-methylphenyl)-5-oxo-4-[(3-phenoxyphenyl)methylidene]pyrrole-3-carboxylate

C28H25NO4 — CID 21369826

IUPACethyl (4Z)-2-methyl-1-(4-methylphenyl)-5-oxo-4-[(3-phenoxyphenyl)methylidene]pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)/C1=C\c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C28H25NO4/c1-4-32-28(31)26-20(3)29(22-15-13-19(2)14-16-22)27(30)25(26)18-21-9-8-12-24(17-21)33-23-10-6-5-7-11-23/h5-18H,4H2,1-3H3/b25-18-
InChIKeySPHZFDUTMVSJRZ-BWAHOGKJSA-N
MW439.51 g/mol
LogP6.05
Rot. Bonds6

About ethyl (4Z)-2-methyl-1-(4-methylphenyl)-5-oxo-4-[(3-phenoxyphenyl)methylidene]pyrrole-3-carboxylate

ethyl (4Z)-2-methyl-1-(4-methylphenyl)-5-oxo-4-[(3-phenoxyphenyl)methylidene]pyrrole-3-carboxylate (PubChem CID 21369826) has the molecular formula C28H25NO4 and a molecular weight of 439.51 g/mol. Its IUPAC name is ethyl (4Z)-2-methyl-1-(4-methylphenyl)-5-oxo-4-[(3-phenoxyphenyl)methylidene]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (4Z)-2-methyl-1-(4-methylphenyl)-5-oxo-4-[(3-phenoxyphenyl)methylidene]pyrrole-3-carboxylate
PubChem CID21369826
Molecular FormulaC28H25NO4
Molecular Weight439.51 g/mol
Exact Mass439.18
IUPAC Nameethyl (4Z)-2-methyl-1-(4-methylphenyl)-5-oxo-4-[(3-phenoxyphenyl)methylidene]pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)/C1=C\c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C28H25NO4/c1-4-32-28(31)26-20(3)29(22-15-13-19(2)14-16-22)27(30)25(26)18-21-9-8-12-24(17-21)33-23-10-6-5-7-11-23/h5-18H,4H2,1-3H3/b25-18-
InChIKeySPHZFDUTMVSJRZ-BWAHOGKJSA-N
XLogP6.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.51
LogP ≤ 56.05
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (4Z)-2-methyl-1-(4-methylphenyl)-5-oxo-4-[(3-phenoxyphenyl)methylidene]pyrrole-3-carboxylate?
The IUPAC name of ethyl (4Z)-2-methyl-1-(4-methylphenyl)-5-oxo-4-[(3-phenoxyphenyl)methylidene]pyrrole-3-carboxylate (CID 21369826) is ethyl (4Z)-2-methyl-1-(4-methylphenyl)-5-oxo-4-[(3-phenoxyphenyl)methylidene]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl (4Z)-2-methyl-1-(4-methylphenyl)-5-oxo-4-[(3-phenoxyphenyl)methylidene]pyrrole-3-carboxylate?
The canonical SMILES for ethyl (4Z)-2-methyl-1-(4-methylphenyl)-5-oxo-4-[(3-phenoxyphenyl)methylidene]pyrrole-3-carboxylate is CCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)/C1=C\c1cccc(Oc2ccccc2)c1.
What is the InChIKey of ethyl (4Z)-2-methyl-1-(4-methylphenyl)-5-oxo-4-[(3-phenoxyphenyl)methylidene]pyrrole-3-carboxylate?
The InChIKey is SPHZFDUTMVSJRZ-BWAHOGKJSA-N. The full InChI is InChI=1S/C28H25NO4/c1-4-32-28(31)26-20(3)29(22-15-13-19(2)14-16-22)27(30)25(26)18-21-9-8-12-24(17-21)33-23-10-6-5-7-11-23/h5-18H,4H2,1-3H3/b25-18-.
What are the key properties of ethyl (4Z)-2-methyl-1-(4-methylphenyl)-5-oxo-4-[(3-phenoxyphenyl)methylidene]pyrrole-3-carboxylate?
ethyl (4Z)-2-methyl-1-(4-methylphenyl)-5-oxo-4-[(3-phenoxyphenyl)methylidene]pyrrole-3-carboxylate has a molecular weight of 439.51 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4Z)-2-methyl-1-(4-methylphenyl)-5-oxo-4-[(3-phenoxyphenyl)methylidene]pyrrole-3-carboxylate is sourced from PubChem (CID 21369826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).