ethyl (4Z)-4-(furan-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate

C21H21NO5 — CID 25094748

IUPACethyl (4Z)-4-(furan-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccc(OC)cc2)C(=O)/C1=C\c1ccco1
InChIInChI=1S/C21H21NO5/c1-4-26-21(24)19-14(2)22(13-15-7-9-16(25-3)10-8-15)20(23)18(19)12-17-6-5-11-27-17/h5-12H,4,13H2,1-3H3/b18-12-
InChIKeyLMSYPNMHNVTCKE-PDGQHHTCSA-N
MW367.40 g/mol
LogP3.55
Rot. Bonds6

About ethyl (4Z)-4-(furan-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate

ethyl (4Z)-4-(furan-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 25094748) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is ethyl (4Z)-4-(furan-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (4Z)-4-(furan-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID25094748
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Nameethyl (4Z)-4-(furan-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccc(OC)cc2)C(=O)/C1=C\c1ccco1
InChIInChI=1S/C21H21NO5/c1-4-26-21(24)19-14(2)22(13-15-7-9-16(25-3)10-8-15)20(23)18(19)12-17-6-5-11-27-17/h5-12H,4,13H2,1-3H3/b18-12-
InChIKeyLMSYPNMHNVTCKE-PDGQHHTCSA-N
XLogP3.55
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.55
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

ethyl 1-benzyl-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate
CID 69173075
methyl (4Z)-1-ethyl-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate
CID 2300736
(5E)-5-(furan-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 2178158
4-(furan-2-ylmethylidene)-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
CID 8005958
ethyl 1-(4-ethoxyphenyl)-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate
CID 4684363
methyl (4E)-4-[(4-ethylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 2176737
ethyl 4-(furan-2-ylmethylidene)-2-methyl-1-(4-methylphenyl)-5-oxopyrrole-3-carboxylate
CID 3684395
methyl 4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 804552
ethyl (4E)-1-(4-bromophenyl)-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate
CID 6979129
ethyl (4Z)-4-[(4-methoxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 21373560
methyl (4Z)-4-[(4-chlorophenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 94847053
methyl (4E)-4-[[5-[[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]methyl]furan-2-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126020741

Frequently Asked Questions

What is the IUPAC name of ethyl (4Z)-4-(furan-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of ethyl (4Z)-4-(furan-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate (CID 25094748) is ethyl (4Z)-4-(furan-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for ethyl (4Z)-4-(furan-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for ethyl (4Z)-4-(furan-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate is CCOC(=O)C1=C(C)N(Cc2ccc(OC)cc2)C(=O)/C1=C\c1ccco1.
What is the InChIKey of ethyl (4Z)-4-(furan-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is LMSYPNMHNVTCKE-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H21NO5/c1-4-26-21(24)19-14(2)22(13-15-7-9-16(25-3)10-8-15)20(23)18(19)12-17-6-5-11-27-17/h5-12H,4,13H2,1-3H3/b18-12-.
What are the key properties of ethyl (4Z)-4-(furan-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate?
ethyl (4Z)-4-(furan-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 367.40 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4Z)-4-(furan-2-ylmethylidene)-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 25094748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).