methyl (4Z)-2-methyl-1-(2-methylpropyl)-5-oxo-4-[(2-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate

C25H27NO4 — CID 94845804

IUPACmethyl (4Z)-2-methyl-1-(2-methylpropyl)-5-oxo-4-[(2-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C\c1ccccc1OCc1ccccc1
InChIInChI=1S/C25H27NO4/c1-17(2)15-26-18(3)23(25(28)29-4)21(24(26)27)14-20-12-8-9-13-22(20)30-16-19-10-6-5-7-11-19/h5-14,17H,15-16H2,1-4H3/b21-14-
InChIKeyPYDHPLDZUGDVST-STZFKDTASA-N
MW405.49 g/mol
LogP4.59
Rot. Bonds7

About methyl (4Z)-2-methyl-1-(2-methylpropyl)-5-oxo-4-[(2-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate

methyl (4Z)-2-methyl-1-(2-methylpropyl)-5-oxo-4-[(2-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate (PubChem CID 94845804) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is methyl (4Z)-2-methyl-1-(2-methylpropyl)-5-oxo-4-[(2-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-2-methyl-1-(2-methylpropyl)-5-oxo-4-[(2-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
PubChem CID94845804
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Namemethyl (4Z)-2-methyl-1-(2-methylpropyl)-5-oxo-4-[(2-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C\c1ccccc1OCc1ccccc1
InChIInChI=1S/C25H27NO4/c1-17(2)15-26-18(3)23(25(28)29-4)21(24(26)27)14-20-12-8-9-13-22(20)30-16-19-10-6-5-7-11-19/h5-14,17H,15-16H2,1-4H3/b21-14-
InChIKeyPYDHPLDZUGDVST-STZFKDTASA-N
XLogP4.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.59
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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Related Compounds

methyl 4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
CID 1268750
methyl 1-benzyl-4-[(2-ethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 3128241
(5E)-3-(2-methylpropyl)-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2187117
methyl (4E)-4-[(2,4-dichlorophenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
CID 2188250
methyl (4Z)-4-[(2-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate
CID 126006356
methyl (4Z)-1-benzyl-4-[(2-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 5294171
methyl 4-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
CID 4643028
ethyl (4Z)-4-[(2-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 21373561
methyl (4Z)-2-methyl-5-oxo-4-[(4-phenylmethoxyphenyl)methylidene]-1-prop-2-enylpyrrole-3-carboxylate
CID 94845811
ethyl (4Z)-1-(4-methoxyphenyl)-2-methyl-5-oxo-4-[(2-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 98073482
methyl 4-[[4-(2-amino-2-oxoethoxy)phenyl]methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
CID 4260619
ethyl 4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
CID 5152941

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-2-methyl-1-(2-methylpropyl)-5-oxo-4-[(2-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-2-methyl-1-(2-methylpropyl)-5-oxo-4-[(2-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate (CID 94845804) is methyl (4Z)-2-methyl-1-(2-methylpropyl)-5-oxo-4-[(2-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-2-methyl-1-(2-methylpropyl)-5-oxo-4-[(2-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-2-methyl-1-(2-methylpropyl)-5-oxo-4-[(2-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate is COC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C\c1ccccc1OCc1ccccc1.
What is the InChIKey of methyl (4Z)-2-methyl-1-(2-methylpropyl)-5-oxo-4-[(2-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate?
The InChIKey is PYDHPLDZUGDVST-STZFKDTASA-N. The full InChI is InChI=1S/C25H27NO4/c1-17(2)15-26-18(3)23(25(28)29-4)21(24(26)27)14-20-12-8-9-13-22(20)30-16-19-10-6-5-7-11-19/h5-14,17H,15-16H2,1-4H3/b21-14-.
What are the key properties of methyl (4Z)-2-methyl-1-(2-methylpropyl)-5-oxo-4-[(2-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate?
methyl (4Z)-2-methyl-1-(2-methylpropyl)-5-oxo-4-[(2-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate has a molecular weight of 405.49 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-2-methyl-1-(2-methylpropyl)-5-oxo-4-[(2-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate is sourced from PubChem (CID 94845804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).