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

C24H25NO5 — CID 21373224

IUPACmethyl (4Z)-4-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-methyl-1-[(4-methylphenyl)methyl]-5-oxopyrrole-3-carboxylate
SMILESCCOc1cccc(/C=C2\C(=O)N(Cc3ccc(C)cc3)C(C)=C2C(=O)OC)c1O
InChIInChI=1S/C24H25NO5/c1-5-30-20-8-6-7-18(22(20)26)13-19-21(24(28)29-4)16(3)25(23(19)27)14-17-11-9-15(2)10-12-17/h6-13,26H,5,14H2,1-4H3/b19-13-
InChIKeyTYCNTVQPLRKWBS-UYRXBGFRSA-N
MW407.47 g/mol
LogP3.97
Rot. Bonds6

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

methyl (4Z)-4-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-methyl-1-[(4-methylphenyl)methyl]-5-oxopyrrole-3-carboxylate (PubChem CID 21373224) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is methyl (4Z)-4-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-methyl-1-[(4-methylphenyl)methyl]-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-4-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-methyl-1-[(4-methylphenyl)methyl]-5-oxopyrrole-3-carboxylate
PubChem CID21373224
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Namemethyl (4Z)-4-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-methyl-1-[(4-methylphenyl)methyl]-5-oxopyrrole-3-carboxylate
SMILESCCOc1cccc(/C=C2\C(=O)N(Cc3ccc(C)cc3)C(C)=C2C(=O)OC)c1O
InChIInChI=1S/C24H25NO5/c1-5-30-20-8-6-7-18(22(20)26)13-19-21(24(28)29-4)16(3)25(23(19)27)14-17-11-9-15(2)10-12-17/h6-13,26H,5,14H2,1-4H3/b19-13-
InChIKeyTYCNTVQPLRKWBS-UYRXBGFRSA-N
XLogP3.97
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

methyl (4Z)-4-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate
CID 21373233
methyl 1-benzyl-4-[(2-ethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 3128241
methyl (4Z)-2-methyl-1-[(4-methylphenyl)methyl]-4-[(3-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 21373228
methyl (4Z)-1-(furan-2-ylmethyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 94847036
methyl (4Z)-1-benzyl-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 715874
methyl (4Z)-1-benzyl-4-[(2-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 5294171
4-[(Z)-[4-methoxycarbonyl-5-methyl-1-[(4-methylphenyl)methyl]-2-oxopyrrol-3-ylidene]methyl]benzoic acid
CID 2111395
methyl (4Z)-4-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-2-methyl-1-[(4-methylphenyl)methyl]-5-oxopyrrole-3-carboxylate
CID 126061374
methyl 2-methyl-1-[(4-methylphenyl)methyl]-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 4011186
methyl (4Z)-4-[(2-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate
CID 126006356
methyl (4E)-1-benzyl-4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 1018218
methyl (4Z)-4-[(2-ethoxyphenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate
CID 126379979

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-4-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-methyl-1-[(4-methylphenyl)methyl]-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-4-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-methyl-1-[(4-methylphenyl)methyl]-5-oxopyrrole-3-carboxylate (CID 21373224) is methyl (4Z)-4-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-methyl-1-[(4-methylphenyl)methyl]-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-4-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-methyl-1-[(4-methylphenyl)methyl]-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-4-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-methyl-1-[(4-methylphenyl)methyl]-5-oxopyrrole-3-carboxylate is CCOc1cccc(/C=C2\C(=O)N(Cc3ccc(C)cc3)C(C)=C2C(=O)OC)c1O.
What is the InChIKey of methyl (4Z)-4-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-methyl-1-[(4-methylphenyl)methyl]-5-oxopyrrole-3-carboxylate?
The InChIKey is TYCNTVQPLRKWBS-UYRXBGFRSA-N. The full InChI is InChI=1S/C24H25NO5/c1-5-30-20-8-6-7-18(22(20)26)13-19-21(24(28)29-4)16(3)25(23(19)27)14-17-11-9-15(2)10-12-17/h6-13,26H,5,14H2,1-4H3/b19-13-.
What are the key properties of methyl (4Z)-4-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-methyl-1-[(4-methylphenyl)methyl]-5-oxopyrrole-3-carboxylate?
methyl (4Z)-4-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-methyl-1-[(4-methylphenyl)methyl]-5-oxopyrrole-3-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-4-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-methyl-1-[(4-methylphenyl)methyl]-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 21373224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).