ethyl 4-[5-[[2-oxo-5-phenyl-1-(4-phenylphenyl)pyrrol-3-ylidene]methyl]furan-2-yl]benzoate

C36H27NO4 — CID 3115734

IUPACethyl 4-[5-[[2-oxo-5-phenyl-1-(4-phenylphenyl)pyrrol-3-ylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(C=C3C=C(c4ccccc4)N(c4ccc(-c5ccccc5)cc4)C3=O)o2)cc1
InChIInChI=1S/C36H27NO4/c1-2-40-36(39)29-15-13-28(14-16-29)34-22-21-32(41-34)23-30-24-33(27-11-7-4-8-12-27)37(35(30)38)31-19-17-26(18-20-31)25-9-5-3-6-10-25/h3-24H,2H2,1H3
InChIKeyIJFZWOPUBCKRTD-UHFFFAOYSA-N
MW537.62 g/mol
LogP8.26
Rot. Bonds7

About ethyl 4-[5-[[2-oxo-5-phenyl-1-(4-phenylphenyl)pyrrol-3-ylidene]methyl]furan-2-yl]benzoate

ethyl 4-[5-[[2-oxo-5-phenyl-1-(4-phenylphenyl)pyrrol-3-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 3115734) has the molecular formula C36H27NO4 and a molecular weight of 537.62 g/mol. Its IUPAC name is ethyl 4-[5-[[2-oxo-5-phenyl-1-(4-phenylphenyl)pyrrol-3-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[[2-oxo-5-phenyl-1-(4-phenylphenyl)pyrrol-3-ylidene]methyl]furan-2-yl]benzoate
PubChem CID3115734
Molecular FormulaC36H27NO4
Molecular Weight537.62 g/mol
Exact Mass537.19
IUPAC Nameethyl 4-[5-[[2-oxo-5-phenyl-1-(4-phenylphenyl)pyrrol-3-ylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(C=C3C=C(c4ccccc4)N(c4ccc(-c5ccccc5)cc4)C3=O)o2)cc1
InChIInChI=1S/C36H27NO4/c1-2-40-36(39)29-15-13-28(14-16-29)34-22-21-32(41-34)23-30-24-33(27-11-7-4-8-12-27)37(35(30)38)31-19-17-26(18-20-31)25-9-5-3-6-10-25/h3-24H,2H2,1H3
InChIKeyIJFZWOPUBCKRTD-UHFFFAOYSA-N
XLogP8.26
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.62
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-[5-[[1-(2,5-dimethylphenyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]furan-2-yl]benzoate
CID 3123642
ethyl 4-[5-[(Z)-[1-(2-methoxyethyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 126015890
ethyl 4-[5-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 1016221
ethyl 4-[5-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 3121498
5-[(3Z)-3-[(4-ethoxycarbonylphenyl)methylidene]-2-oxo-5-phenylpyrrol-1-yl]-2-hydroxybenzoic acid
CID 1240291
ethyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 1344390
4-[(5E)-5-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 126196806
ethyl 4-[(Z)-[1-(2-methoxyphenyl)-2-oxo-5-phenylpyrrol-3-ylidene]methyl]benzoate
CID 1083587
3-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(3-hydroxyphenyl)-5-phenylpyrrol-2-one
CID 3123641
3-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-1,5-diphenylpyrrol-2-one
CID 3115699
3-[3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2-oxo-5-phenylpyrrol-1-yl]benzoic acid
CID 3123639
ethyl 4-[5-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 3771907

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[[2-oxo-5-phenyl-1-(4-phenylphenyl)pyrrol-3-ylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[[2-oxo-5-phenyl-1-(4-phenylphenyl)pyrrol-3-ylidene]methyl]furan-2-yl]benzoate (CID 3115734) is ethyl 4-[5-[[2-oxo-5-phenyl-1-(4-phenylphenyl)pyrrol-3-ylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[[2-oxo-5-phenyl-1-(4-phenylphenyl)pyrrol-3-ylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[[2-oxo-5-phenyl-1-(4-phenylphenyl)pyrrol-3-ylidene]methyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(C=C3C=C(c4ccccc4)N(c4ccc(-c5ccccc5)cc4)C3=O)o2)cc1.
What is the InChIKey of ethyl 4-[5-[[2-oxo-5-phenyl-1-(4-phenylphenyl)pyrrol-3-ylidene]methyl]furan-2-yl]benzoate?
The InChIKey is IJFZWOPUBCKRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27NO4/c1-2-40-36(39)29-15-13-28(14-16-29)34-22-21-32(41-34)23-30-24-33(27-11-7-4-8-12-27)37(35(30)38)31-19-17-26(18-20-31)25-9-5-3-6-10-25/h3-24H,2H2,1H3.
What are the key properties of ethyl 4-[5-[[2-oxo-5-phenyl-1-(4-phenylphenyl)pyrrol-3-ylidene]methyl]furan-2-yl]benzoate?
ethyl 4-[5-[[2-oxo-5-phenyl-1-(4-phenylphenyl)pyrrol-3-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 537.62 g/mol, XLogP of 8.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[[2-oxo-5-phenyl-1-(4-phenylphenyl)pyrrol-3-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 3115734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).