ethyl (5Z)-2-methyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-3H-pyrrole-3-carboxylate

C18H21NO6 — CID 7257947

IUPACethyl (5Z)-2-methyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-3H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)N=C1C
InChIInChI=1S/C18H21NO6/c1-6-25-18(21)15-10(2)19-12(16(15)20)7-11-8-13(22-3)17(24-5)14(9-11)23-4/h7-9,15H,6H2,1-5H3/b12-7-
InChIKeyRKHTWQWVCKXWFB-GHXNOFRVSA-N
MW347.37 g/mol
LogP2.28
Rot. Bonds6

About ethyl (5Z)-2-methyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-3H-pyrrole-3-carboxylate

ethyl (5Z)-2-methyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-3H-pyrrole-3-carboxylate (PubChem CID 7257947) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is ethyl (5Z)-2-methyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-3H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-2-methyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-3H-pyrrole-3-carboxylate
PubChem CID7257947
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Nameethyl (5Z)-2-methyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-3H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)N=C1C
InChIInChI=1S/C18H21NO6/c1-6-25-18(21)15-10(2)19-12(16(15)20)7-11-8-13(22-3)17(24-5)14(9-11)23-4/h7-9,15H,6H2,1-5H3/b12-7-
InChIKeyRKHTWQWVCKXWFB-GHXNOFRVSA-N
XLogP2.28
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (5Z)-2-methyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-3H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl (5E)-5-[(3-hydroxyphenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate
CID 6949744
ethyl (5E)-5-[(2,4-dichlorophenyl)methylidene]-2-methyl-4-oxo-3H-pyrrole-3-carboxylate
CID 6922328
ethyl 7-oxo-7-(3,4,5-trimethoxyphenyl)heptanoate
CID 24727690
diethyl (2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]butanedioate
CID 177384775
ethyl [4-[(5-chloro-2,3-dimethoxyphenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanylformate
CID 1310161
ethyl (4Z)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazole-3-carboxylate
CID 6154845
ethyl (4S)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 7909677
(4E)-2-cyclobutyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1H-imidazol-5-one
CID 136894594
[2,6-dimethoxy-4-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] acetate
CID 813224
ethyl 2-[2-iodo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19662144
ethyl 2-[2-chloro-6-methoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate
CID 71832592
ethyl (2E,5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126095992

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-2-methyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-3H-pyrrole-3-carboxylate?
The IUPAC name of ethyl (5Z)-2-methyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-3H-pyrrole-3-carboxylate (CID 7257947) is ethyl (5Z)-2-methyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-3H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-2-methyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-3H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl (5Z)-2-methyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-3H-pyrrole-3-carboxylate is CCOC(=O)C1C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)N=C1C.
What is the InChIKey of ethyl (5Z)-2-methyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-3H-pyrrole-3-carboxylate?
The InChIKey is RKHTWQWVCKXWFB-GHXNOFRVSA-N. The full InChI is InChI=1S/C18H21NO6/c1-6-25-18(21)15-10(2)19-12(16(15)20)7-11-8-13(22-3)17(24-5)14(9-11)23-4/h7-9,15H,6H2,1-5H3/b12-7-.
What are the key properties of ethyl (5Z)-2-methyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-3H-pyrrole-3-carboxylate?
ethyl (5Z)-2-methyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-3H-pyrrole-3-carboxylate has a molecular weight of 347.37 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-2-methyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-3H-pyrrole-3-carboxylate is sourced from PubChem (CID 7257947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).