methyl 1-(4-butylphenyl)-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate

C22H23NO4 — CID 3944301

IUPACmethyl 1-(4-butylphenyl)-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCCCc1ccc(N2C(=O)C(=Cc3ccco3)C(C(=O)OC)=C2C)cc1
InChIInChI=1S/C22H23NO4/c1-4-5-7-16-9-11-17(12-10-16)23-15(2)20(22(25)26-3)19(21(23)24)14-18-8-6-13-27-18/h6,8-14H,4-5,7H2,1-3H3
InChIKeyONLAERWMTAIANA-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.50
Rot. Bonds6

About methyl 1-(4-butylphenyl)-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate

methyl 1-(4-butylphenyl)-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 3944301) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is methyl 1-(4-butylphenyl)-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-butylphenyl)-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID3944301
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Namemethyl 1-(4-butylphenyl)-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCCCc1ccc(N2C(=O)C(=Cc3ccco3)C(C(=O)OC)=C2C)cc1
InChIInChI=1S/C22H23NO4/c1-4-5-7-16-9-11-17(12-10-16)23-15(2)20(22(25)26-3)19(21(23)24)14-18-8-6-13-27-18/h6,8-14H,4-5,7H2,1-3H3
InChIKeyONLAERWMTAIANA-UHFFFAOYSA-N
XLogP4.50
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.50
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-[(4-bromophenyl)methylidene]-1-(4-butylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 3997089
ethyl 4-(furan-2-ylmethylidene)-2-methyl-1-(4-methylphenyl)-5-oxopyrrole-3-carboxylate
CID 3684395
methyl (4Z)-1-(3-chloro-4-methylphenyl)-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126028186
ethyl (4E)-1-(4-bromophenyl)-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate
CID 6979129
ethyl 1-(4-ethoxyphenyl)-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate
CID 4684363
methyl (4Z)-1-ethyl-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate
CID 2300736
methyl 4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 804552
methyl 4-(furan-2-ylmethylidene)-1,2-dimethyl-5-oxopyrrole-3-carboxylate
CID 715798
methyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrole-3-carboxylate
CID 34363735
methyl (4Z)-4-[(2-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate
CID 126006356
ethyl (4Z)-4-(furan-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 25094748
methyl (4Z)-1-(3,5-dimethylphenyl)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126067529

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-butylphenyl)-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl 1-(4-butylphenyl)-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate (CID 3944301) is methyl 1-(4-butylphenyl)-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(4-butylphenyl)-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(4-butylphenyl)-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate is CCCCc1ccc(N2C(=O)C(=Cc3ccco3)C(C(=O)OC)=C2C)cc1.
What is the InChIKey of methyl 1-(4-butylphenyl)-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is ONLAERWMTAIANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-4-5-7-16-9-11-17(12-10-16)23-15(2)20(22(25)26-3)19(21(23)24)14-18-8-6-13-27-18/h6,8-14H,4-5,7H2,1-3H3.
What are the key properties of methyl 1-(4-butylphenyl)-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate?
methyl 1-(4-butylphenyl)-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-butylphenyl)-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 3944301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).