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

C24H25NO6 — CID 21373329

IUPACmethyl (4Z)-2-methyl-1-(4-methylphenyl)-5-oxo-4-[(2,3,4-trimethoxyphenyl)methylidene]pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)/C1=C\c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C24H25NO6/c1-14-7-10-17(11-8-14)25-15(2)20(24(27)31-6)18(23(25)26)13-16-9-12-19(28-3)22(30-5)21(16)29-4/h7-13H,1-6H3/b18-13-
InChIKeyUAGJEZWMPRPYKQ-AQTBWJFISA-N
MW423.47 g/mol
LogP3.90
Rot. Bonds6

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

methyl (4Z)-2-methyl-1-(4-methylphenyl)-5-oxo-4-[(2,3,4-trimethoxyphenyl)methylidene]pyrrole-3-carboxylate (PubChem CID 21373329) has the molecular formula C24H25NO6 and a molecular weight of 423.47 g/mol. Its IUPAC name is methyl (4Z)-2-methyl-1-(4-methylphenyl)-5-oxo-4-[(2,3,4-trimethoxyphenyl)methylidene]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-2-methyl-1-(4-methylphenyl)-5-oxo-4-[(2,3,4-trimethoxyphenyl)methylidene]pyrrole-3-carboxylate
PubChem CID21373329
Molecular FormulaC24H25NO6
Molecular Weight423.47 g/mol
Exact Mass423.17
IUPAC Namemethyl (4Z)-2-methyl-1-(4-methylphenyl)-5-oxo-4-[(2,3,4-trimethoxyphenyl)methylidene]pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)/C1=C\c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C24H25NO6/c1-14-7-10-17(11-8-14)25-15(2)20(24(27)31-6)18(23(25)26)13-16-9-12-19(28-3)22(30-5)21(16)29-4/h7-13H,1-6H3/b18-13-
InChIKeyUAGJEZWMPRPYKQ-AQTBWJFISA-N
XLogP3.90
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-5-oxo-4-[(2,3,4-trimethoxyphenyl)methylidene]pyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-2-methyl-1-(4-methylphenyl)-5-oxo-4-[(2,3,4-trimethoxyphenyl)methylidene]pyrrole-3-carboxylate (CID 21373329) is methyl (4Z)-2-methyl-1-(4-methylphenyl)-5-oxo-4-[(2,3,4-trimethoxyphenyl)methylidene]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-2-methyl-1-(4-methylphenyl)-5-oxo-4-[(2,3,4-trimethoxyphenyl)methylidene]pyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-2-methyl-1-(4-methylphenyl)-5-oxo-4-[(2,3,4-trimethoxyphenyl)methylidene]pyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)/C1=C\c1ccc(OC)c(OC)c1OC.
What is the InChIKey of methyl (4Z)-2-methyl-1-(4-methylphenyl)-5-oxo-4-[(2,3,4-trimethoxyphenyl)methylidene]pyrrole-3-carboxylate?
The InChIKey is UAGJEZWMPRPYKQ-AQTBWJFISA-N. The full InChI is InChI=1S/C24H25NO6/c1-14-7-10-17(11-8-14)25-15(2)20(24(27)31-6)18(23(25)26)13-16-9-12-19(28-3)22(30-5)21(16)29-4/h7-13H,1-6H3/b18-13-.
What are the key properties of methyl (4Z)-2-methyl-1-(4-methylphenyl)-5-oxo-4-[(2,3,4-trimethoxyphenyl)methylidene]pyrrole-3-carboxylate?
methyl (4Z)-2-methyl-1-(4-methylphenyl)-5-oxo-4-[(2,3,4-trimethoxyphenyl)methylidene]pyrrole-3-carboxylate has a molecular weight of 423.47 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-2-methyl-1-(4-methylphenyl)-5-oxo-4-[(2,3,4-trimethoxyphenyl)methylidene]pyrrole-3-carboxylate is sourced from PubChem (CID 21373329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).