methyl 1-cyclopentyl-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate

C22H27NO5 — CID 3481921

IUPACmethyl 1-cyclopentyl-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCOc1ccc(C=C2C(=O)N(C3CCCC3)C(C)=C2C(=O)OC)cc1OC
InChIInChI=1S/C22H27NO5/c1-5-28-18-11-10-15(13-19(18)26-3)12-17-20(22(25)27-4)14(2)23(21(17)24)16-8-6-7-9-16/h10-13,16H,5-9H2,1-4H3
InChIKeyZGKLSDGCMQMJJN-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.71
Rot. Bonds6

About methyl 1-cyclopentyl-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate

methyl 1-cyclopentyl-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 3481921) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is methyl 1-cyclopentyl-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-cyclopentyl-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID3481921
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Namemethyl 1-cyclopentyl-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCOc1ccc(C=C2C(=O)N(C3CCCC3)C(C)=C2C(=O)OC)cc1OC
InChIInChI=1S/C22H27NO5/c1-5-28-18-11-10-15(13-19(18)26-3)12-17-20(22(25)27-4)14(2)23(21(17)24)16-8-6-7-9-16/h10-13,16H,5-9H2,1-4H3
InChIKeyZGKLSDGCMQMJJN-UHFFFAOYSA-N
XLogP3.71
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.71
H-Bond Donors ≤ 50
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 1-cyclopentyl-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 4615634
methyl (4Z)-1-cyclopentyl-4-[(3,4-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 21373607
methyl (4Z)-1-cyclopentyl-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 6263492
methyl (4Z)-4-[(4-chlorophenyl)methylidene]-1-cyclopentyl-2-methyl-5-oxopyrrole-3-carboxylate
CID 5426002
methyl (4Z)-4-[(3-bromophenyl)methylidene]-1-cyclopentyl-2-methyl-5-oxopyrrole-3-carboxylate
CID 21373604
methyl (4Z)-1-(3-chloro-4-fluorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 21372965
methyl (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate
CID 98088195
methyl 4-[(3-ethoxy-4-propoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 2936415
(5Z)-3-cyclohexyl-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126082843
methyl 4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-(oxolan-2-ylmethyl)pyrrole-3-carboxylate
CID 3139298
methyl 4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate
CID 4241164
methyl (4Z)-1-(3,5-dichlorophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126027879

Frequently Asked Questions

What is the IUPAC name of methyl 1-cyclopentyl-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl 1-cyclopentyl-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (CID 3481921) is methyl 1-cyclopentyl-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-cyclopentyl-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl 1-cyclopentyl-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is CCOc1ccc(C=C2C(=O)N(C3CCCC3)C(C)=C2C(=O)OC)cc1OC.
What is the InChIKey of methyl 1-cyclopentyl-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is ZGKLSDGCMQMJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-5-28-18-11-10-15(13-19(18)26-3)12-17-20(22(25)27-4)14(2)23(21(17)24)16-8-6-7-9-16/h10-13,16H,5-9H2,1-4H3.
What are the key properties of methyl 1-cyclopentyl-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
methyl 1-cyclopentyl-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-cyclopentyl-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 3481921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).