methyl (4Z)-2-methyl-1-[(4-methylphenyl)methyl]-4-[(3-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate

C23H23NO3 — CID 21373228

IUPACmethyl (4Z)-2-methyl-1-[(4-methylphenyl)methyl]-4-[(3-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccc(C)cc2)C(=O)/C1=C\c1cccc(C)c1
InChIInChI=1S/C23H23NO3/c1-15-8-10-18(11-9-15)14-24-17(3)21(23(26)27-4)20(22(24)25)13-19-7-5-6-16(2)12-19/h5-13H,14H2,1-4H3/b20-13-
InChIKeyPVUIRGIVNCURPJ-MOSHPQCFSA-N
MW361.44 g/mol
LogP4.18
Rot. Bonds4

About methyl (4Z)-2-methyl-1-[(4-methylphenyl)methyl]-4-[(3-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate

methyl (4Z)-2-methyl-1-[(4-methylphenyl)methyl]-4-[(3-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate (PubChem CID 21373228) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is methyl (4Z)-2-methyl-1-[(4-methylphenyl)methyl]-4-[(3-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-2-methyl-1-[(4-methylphenyl)methyl]-4-[(3-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
PubChem CID21373228
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Namemethyl (4Z)-2-methyl-1-[(4-methylphenyl)methyl]-4-[(3-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccc(C)cc2)C(=O)/C1=C\c1cccc(C)c1
InChIInChI=1S/C23H23NO3/c1-15-8-10-18(11-9-15)14-24-17(3)21(23(26)27-4)20(22(24)25)13-19-7-5-6-16(2)12-19/h5-13H,14H2,1-4H3/b20-13-
InChIKeyPVUIRGIVNCURPJ-MOSHPQCFSA-N
XLogP4.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl (4Z)-2-methyl-1-[(4-methylphenyl)methyl]-4-[(3-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-2-methyl-1-[(4-methylphenyl)methyl]-4-[(3-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate (CID 21373228) is methyl (4Z)-2-methyl-1-[(4-methylphenyl)methyl]-4-[(3-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-2-methyl-1-[(4-methylphenyl)methyl]-4-[(3-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-2-methyl-1-[(4-methylphenyl)methyl]-4-[(3-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(Cc2ccc(C)cc2)C(=O)/C1=C\c1cccc(C)c1.
What is the InChIKey of methyl (4Z)-2-methyl-1-[(4-methylphenyl)methyl]-4-[(3-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate?
The InChIKey is PVUIRGIVNCURPJ-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H23NO3/c1-15-8-10-18(11-9-15)14-24-17(3)21(23(26)27-4)20(22(24)25)13-19-7-5-6-16(2)12-19/h5-13H,14H2,1-4H3/b20-13-.
What are the key properties of methyl (4Z)-2-methyl-1-[(4-methylphenyl)methyl]-4-[(3-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate?
methyl (4Z)-2-methyl-1-[(4-methylphenyl)methyl]-4-[(3-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-2-methyl-1-[(4-methylphenyl)methyl]-4-[(3-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 21373228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).