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

C27H23NO4 — CID 3727266

IUPACmethyl 2-methyl-4-oxo-1-phenyl-5-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccccc2)C(=Cc2ccc(OCc3ccccc3)cc2)C1=O
InChIInChI=1S/C27H23NO4/c1-19-25(27(30)31-2)26(29)24(28(19)22-11-7-4-8-12-22)17-20-13-15-23(16-14-20)32-18-21-9-5-3-6-10-21/h3-17H,18H2,1-2H3
InChIKeyHGAINDXZJVTMOM-UHFFFAOYSA-N
MW425.48 g/mol
LogP5.14
Rot. Bonds6

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

methyl 2-methyl-4-oxo-1-phenyl-5-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate (PubChem CID 3727266) has the molecular formula C27H23NO4 and a molecular weight of 425.48 g/mol. Its IUPAC name is methyl 2-methyl-4-oxo-1-phenyl-5-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-4-oxo-1-phenyl-5-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
PubChem CID3727266
Molecular FormulaC27H23NO4
Molecular Weight425.48 g/mol
Exact Mass425.16
IUPAC Namemethyl 2-methyl-4-oxo-1-phenyl-5-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccccc2)C(=Cc2ccc(OCc3ccccc3)cc2)C1=O
InChIInChI=1S/C27H23NO4/c1-19-25(27(30)31-2)26(29)24(28(19)22-11-7-4-8-12-22)17-20-13-15-23(16-14-20)32-18-21-9-5-3-6-10-21/h3-17H,18H2,1-2H3
InChIKeyHGAINDXZJVTMOM-UHFFFAOYSA-N
XLogP5.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

methyl (5E)-2-methyl-1-(4-methylphenyl)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 94846959
methyl (5Z)-1-(3,4-dichlorophenyl)-2-methyl-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 94833324
methyl 5-[(4-methoxyphenyl)methylidene]-2-methyl-4-oxo-1-phenylpyrrole-3-carboxylate
CID 877194
methyl 1-(4-ethylphenyl)-2-methyl-5-oxo-4-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 1283192
methyl 1-(4-fluorophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-methyl-4-oxopyrrole-3-carboxylate
CID 1360516
methyl (5Z)-1-(4-bromophenyl)-2-methyl-4-oxo-5-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylidene]pyrrole-3-carboxylate
CID 126008673
methyl (5Z)-2-methyl-4-oxo-5-[[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylidene]-1-phenylpyrrole-3-carboxylate
CID 94833039
methyl (5Z)-2-methyl-4-oxo-1-phenyl-5-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
CID 21159278
methyl (4Z)-2-methyl-5-oxo-4-[(4-phenylmethoxyphenyl)methylidene]-1-prop-2-enylpyrrole-3-carboxylate
CID 94845811
methyl (5Z)-5-[[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylidene]-2-methyl-1-(4-methylphenyl)-4-oxopyrrole-3-carboxylate
CID 126007480
methyl (5Z)-5-[[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylidene]-1-(3,5-dimethylphenyl)-2-methyl-4-oxopyrrole-3-carboxylate
CID 98087670
methyl 4-[4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 3451264

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-oxo-1-phenyl-5-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate?
The IUPAC name of methyl 2-methyl-4-oxo-1-phenyl-5-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate (CID 3727266) is methyl 2-methyl-4-oxo-1-phenyl-5-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-4-oxo-1-phenyl-5-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate?
The canonical SMILES for methyl 2-methyl-4-oxo-1-phenyl-5-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2ccccc2)C(=Cc2ccc(OCc3ccccc3)cc2)C1=O.
What is the InChIKey of methyl 2-methyl-4-oxo-1-phenyl-5-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate?
The InChIKey is HGAINDXZJVTMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO4/c1-19-25(27(30)31-2)26(29)24(28(19)22-11-7-4-8-12-22)17-20-13-15-23(16-14-20)32-18-21-9-5-3-6-10-21/h3-17H,18H2,1-2H3.
What are the key properties of methyl 2-methyl-4-oxo-1-phenyl-5-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate?
methyl 2-methyl-4-oxo-1-phenyl-5-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate has a molecular weight of 425.48 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-oxo-1-phenyl-5-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate is sourced from PubChem (CID 3727266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).