(3Z)-3-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-5-(4-ethoxyphenyl)furan-2-one

C35H26BrNO3 — CID 98082254

IUPAC(3Z)-3-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-5-(4-ethoxyphenyl)furan-2-one
SMILESCCOc1ccc(C2=C/C(=C/c3cc(-c4ccccc4)n(-c4ccc(Br)cc4)c3-c3ccccc3)C(=O)O2)cc1
InChIInChI=1S/C35H26BrNO3/c1-2-39-31-19-13-25(14-20-31)33-23-28(35(38)40-33)21-27-22-32(24-9-5-3-6-10-24)37(30-17-15-29(36)16-18-30)34(27)26-11-7-4-8-12-26/h3-23H,2H2,1H3/b28-21-
InChIKeyMHUJWULHMJJZIU-HFTWOUSFSA-N
MW588.50 g/mol
LogP8.95
Rot. Bonds7

About (3Z)-3-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-5-(4-ethoxyphenyl)furan-2-one

(3Z)-3-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-5-(4-ethoxyphenyl)furan-2-one (PubChem CID 98082254) has the molecular formula C35H26BrNO3 and a molecular weight of 588.50 g/mol. Its IUPAC name is (3Z)-3-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-5-(4-ethoxyphenyl)furan-2-one.

Molecular Properties

Compound Name(3Z)-3-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-5-(4-ethoxyphenyl)furan-2-one
PubChem CID98082254
Molecular FormulaC35H26BrNO3
Molecular Weight588.50 g/mol
Exact Mass587.11
IUPAC Name(3Z)-3-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-5-(4-ethoxyphenyl)furan-2-one
SMILESCCOc1ccc(C2=C/C(=C/c3cc(-c4ccccc4)n(-c4ccc(Br)cc4)c3-c3ccccc3)C(=O)O2)cc1
InChIInChI=1S/C35H26BrNO3/c1-2-39-31-19-13-25(14-20-31)33-23-28(35(38)40-33)21-27-22-32(24-9-5-3-6-10-24)37(30-17-15-29(36)16-18-30)34(27)26-11-7-4-8-12-26/h3-23H,2H2,1H3/b28-21-
InChIKeyMHUJWULHMJJZIU-HFTWOUSFSA-N
XLogP8.95
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.50
LogP ≤ 58.95
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

3-[(4-ethoxyphenyl)methylidene]-5-phenylfuran-2-one
CID 3120319
(3E)-3-[(4-ethoxyphenyl)methylidene]-5-phenylfuran-2-one
CID 785278
3-[(4-ethoxyphenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one
CID 3123621
3-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one
CID 3114214
3-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 124539354
(3Z)-3-[(4-butoxyphenyl)methylidene]-5-phenylfuran-2-one
CID 2277451
2-(4-bromophenyl)-1-(4-ethoxyphenyl)-6-phenyl-6,7-dihydro-5H-indol-4-one
CID 4073969
(3Z)-3-[(2-hydroxyphenyl)methylidene]-5-phenylfuran-2-one
CID 6272528
3-[(2-bromophenyl)methylidene]-5-phenylfuran-2-one
CID 888387
3-(4-ethoxyphenyl)-4,5-diphenyl-1,3-oxazol-2-one
CID 95170020
5-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2874965
5-phenyl-3-[(4-phenylmethoxyphenyl)methylidene]furan-2-one
CID 3664986

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-5-(4-ethoxyphenyl)furan-2-one?
The IUPAC name of (3Z)-3-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-5-(4-ethoxyphenyl)furan-2-one (CID 98082254) is (3Z)-3-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-5-(4-ethoxyphenyl)furan-2-one.
What is the SMILES notation for (3Z)-3-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-5-(4-ethoxyphenyl)furan-2-one?
The canonical SMILES for (3Z)-3-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-5-(4-ethoxyphenyl)furan-2-one is CCOc1ccc(C2=C/C(=C/c3cc(-c4ccccc4)n(-c4ccc(Br)cc4)c3-c3ccccc3)C(=O)O2)cc1.
What is the InChIKey of (3Z)-3-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-5-(4-ethoxyphenyl)furan-2-one?
The InChIKey is MHUJWULHMJJZIU-HFTWOUSFSA-N. The full InChI is InChI=1S/C35H26BrNO3/c1-2-39-31-19-13-25(14-20-31)33-23-28(35(38)40-33)21-27-22-32(24-9-5-3-6-10-24)37(30-17-15-29(36)16-18-30)34(27)26-11-7-4-8-12-26/h3-23H,2H2,1H3/b28-21-.
What are the key properties of (3Z)-3-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-5-(4-ethoxyphenyl)furan-2-one?
(3Z)-3-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-5-(4-ethoxyphenyl)furan-2-one has a molecular weight of 588.50 g/mol, XLogP of 8.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-5-(4-ethoxyphenyl)furan-2-one is sourced from PubChem (CID 98082254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).