methyl (4Z)-1-(3-methoxyphenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate

C29H27NO6 — CID 126028008

IUPACmethyl (4Z)-1-(3-methoxyphenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cccc(OC)c2)C(=O)/C1=C\c1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C29H27NO6/c1-19-27(29(32)35-4)24(28(31)30(19)22-11-8-12-23(17-22)33-2)15-21-13-14-25(26(16-21)34-3)36-18-20-9-6-5-7-10-20/h5-17H,18H2,1-4H3/b24-15-
InChIKeyGTSCCTBHBNMTIL-IWIPYMOSSA-N
MW485.54 g/mol
LogP5.16
Rot. Bonds8

About methyl (4Z)-1-(3-methoxyphenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate

methyl (4Z)-1-(3-methoxyphenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 126028008) has the molecular formula C29H27NO6 and a molecular weight of 485.54 g/mol. Its IUPAC name is methyl (4Z)-1-(3-methoxyphenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-1-(3-methoxyphenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID126028008
Molecular FormulaC29H27NO6
Molecular Weight485.54 g/mol
Exact Mass485.18
IUPAC Namemethyl (4Z)-1-(3-methoxyphenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cccc(OC)c2)C(=O)/C1=C\c1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C29H27NO6/c1-19-27(29(32)35-4)24(28(31)30(19)22-11-8-12-23(17-22)33-2)15-21-13-14-25(26(16-21)34-3)36-18-20-9-6-5-7-10-20/h5-17H,18H2,1-4H3/b24-15-
InChIKeyGTSCCTBHBNMTIL-IWIPYMOSSA-N
XLogP5.16
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.54
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (4Z)-1-(3-bromophenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126023079
methyl (4Z)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methyl-1-(3-methylsulfanylphenyl)-5-oxopyrrole-3-carboxylate
CID 126384777
methyl (4Z)-1-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-[(3-phenoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 6109153
methyl (4Z)-4-benzylidene-1-(3,4-dimethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126070967
methyl 4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 1342995
methyl 1-(4-ethylphenyl)-2-methyl-5-oxo-4-[(4-phenylmethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 1283192
methyl (4Z)-1-(3-methoxyphenyl)-2-methyl-5-oxo-4-[(2,3,4-trimethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 21369898
methyl (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126025683
methyl (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 94863380
methyl (4Z)-1-(3-methoxyphenyl)-2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 94833356
methyl (4Z)-1-(3,5-dimethylphenyl)-4-[(3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126026184
ethyl (4Z)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 21373591

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-1-(3-methoxyphenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-1-(3-methoxyphenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (CID 126028008) is methyl (4Z)-1-(3-methoxyphenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-1-(3-methoxyphenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-1-(3-methoxyphenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2cccc(OC)c2)C(=O)/C1=C\c1ccc(OCc2ccccc2)c(OC)c1.
What is the InChIKey of methyl (4Z)-1-(3-methoxyphenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is GTSCCTBHBNMTIL-IWIPYMOSSA-N. The full InChI is InChI=1S/C29H27NO6/c1-19-27(29(32)35-4)24(28(31)30(19)22-11-8-12-23(17-22)33-2)15-21-13-14-25(26(16-21)34-3)36-18-20-9-6-5-7-10-20/h5-17H,18H2,1-4H3/b24-15-.
What are the key properties of methyl (4Z)-1-(3-methoxyphenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
methyl (4Z)-1-(3-methoxyphenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 485.54 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-1-(3-methoxyphenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126028008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).