methyl (4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylate

C20H22N2O7 — CID 2270362

IUPACmethyl (4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)/C1=C\c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22N2O7/c1-12-18(20(24)28-3)15(19(23)21(12)11-14-5-4-8-29-14)9-13-6-7-17(27-2)16(10-13)22(25)26/h6-7,9-10,14H,4-5,8,11H2,1-3H3/b15-9-/t14-/m1/s1
InChIKeyZEZLSVGRTCPRDW-WJQTUHTMSA-N
MW402.40 g/mol
LogP2.45
Rot. Bonds6

About methyl (4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylate

methyl (4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylate (PubChem CID 2270362) has the molecular formula C20H22N2O7 and a molecular weight of 402.40 g/mol. Its IUPAC name is methyl (4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylate
PubChem CID2270362
Molecular FormulaC20H22N2O7
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Namemethyl (4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)/C1=C\c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22N2O7/c1-12-18(20(24)28-3)15(19(23)21(12)11-14-5-4-8-29-14)9-13-6-7-17(27-2)16(10-13)22(25)26/h6-7,9-10,14H,4-5,8,11H2,1-3H3/b15-9-/t14-/m1/s1
InChIKeyZEZLSVGRTCPRDW-WJQTUHTMSA-N
XLogP2.45
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methyl-4-[(4-methylphenyl)methylidene]-5-oxo-1-(oxolan-2-ylmethyl)pyrrole-3-carboxylate
CID 2876102
methyl (4Z)-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxylate
CID 716005
methyl (4Z)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxylate
CID 5397204
methyl 4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1-(oxolan-2-ylmethyl)pyrrole-3-carboxylate
CID 2876067
methyl (4Z)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxylate
CID 1245282
methyl 4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-(oxolan-2-ylmethyl)pyrrole-3-carboxylate
CID 3139298
methyl (4Z)-4-[(4-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylate
CID 94846922
methyl (4Z)-2-methyl-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
CID 7325441
methyl (4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrole-3-carboxylate
CID 126380132
methyl 4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-(oxolan-2-ylmethyl)pyrrole-3-carboxylate
CID 4524071
methyl (4Z)-4-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxylate
CID 1245252
methyl (4Z)-4-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxylate
CID 1003606

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylate (CID 2270362) is methyl (4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylate is COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)/C1=C\c1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of methyl (4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylate?
The InChIKey is ZEZLSVGRTCPRDW-WJQTUHTMSA-N. The full InChI is InChI=1S/C20H22N2O7/c1-12-18(20(24)28-3)15(19(23)21(12)11-14-5-4-8-29-14)9-13-6-7-17(27-2)16(10-13)22(25)26/h6-7,9-10,14H,4-5,8,11H2,1-3H3/b15-9-/t14-/m1/s1.
What are the key properties of methyl (4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylate?
methyl (4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylate has a molecular weight of 402.40 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylate is sourced from PubChem (CID 2270362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).