4-[(Z)-[1-(3-bromophenyl)-4-methoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid

C21H16BrNO5 — CID 2282768

IUPAC4-[(Z)-[1-(3-bromophenyl)-4-methoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid
SMILESCOC(=O)C1=C(C)N(c2cccc(Br)c2)C(=O)/C1=C\c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H16BrNO5/c1-12-18(21(27)28-2)17(10-13-6-8-14(9-7-13)20(25)26)19(24)23(12)16-5-3-4-15(22)11-16/h3-11H,1-2H3,(H,25,26)/b17-10-
InChIKeyFHLYGDYSRTXJMB-YVLHZVERSA-N
MW442.27 g/mol
LogP4.02
Rot. Bonds4

About 4-[(Z)-[1-(3-bromophenyl)-4-methoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid

4-[(Z)-[1-(3-bromophenyl)-4-methoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid (PubChem CID 2282768) has the molecular formula C21H16BrNO5 and a molecular weight of 442.27 g/mol. Its IUPAC name is 4-[(Z)-[1-(3-bromophenyl)-4-methoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-[1-(3-bromophenyl)-4-methoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid
PubChem CID2282768
Molecular FormulaC21H16BrNO5
Molecular Weight442.27 g/mol
Exact Mass441.02
IUPAC Name4-[(Z)-[1-(3-bromophenyl)-4-methoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid
SMILESCOC(=O)C1=C(C)N(c2cccc(Br)c2)C(=O)/C1=C\c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H16BrNO5/c1-12-18(21(27)28-2)17(10-13-6-8-14(9-7-13)20(25)26)19(24)23(12)16-5-3-4-15(22)11-16/h3-11H,1-2H3,(H,25,26)/b17-10-
InChIKeyFHLYGDYSRTXJMB-YVLHZVERSA-N
XLogP4.02
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.27
LogP ≤ 54.02
H-Bond Donors ≤ 51
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

methyl (4Z)-1-(3-bromophenyl)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 94863403
methyl (4Z)-1-(3-bromophenyl)-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 94863401
4-[[4-methoxycarbonyl-5-methyl-1-(3-methylphenyl)-2-oxopyrrol-3-ylidene]methyl]benzoic acid
CID 985145
4-[(Z)-[1-(3,4-dichlorophenyl)-4-methoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid
CID 94847015
methyl (4Z)-1-(3-bromophenyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 94863414
methyl (4Z)-4-[(3-bromophenyl)methylidene]-1-(3-chloro-4-methylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126024282
methyl 1-(3-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 3983598
methyl (4Z)-4-[(3-bromophenyl)methylidene]-1-(3,4-dimethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 6084981
methyl (4Z)-1-(3-bromophenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126023079
4-[(4-methoxycarbonyl-5-methyl-1-naphthalen-1-yl-2-oxopyrrol-3-ylidene)methyl]benzoic acid
CID 4154597
methyl (4Z)-4-[(3-bromophenyl)methylidene]-1-(3-chloro-4-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126318406
methyl (4Z)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
CID 126387687

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[1-(3-bromophenyl)-4-methoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[(Z)-[1-(3-bromophenyl)-4-methoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid (CID 2282768) is 4-[(Z)-[1-(3-bromophenyl)-4-methoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-[1-(3-bromophenyl)-4-methoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-[1-(3-bromophenyl)-4-methoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid is COC(=O)C1=C(C)N(c2cccc(Br)c2)C(=O)/C1=C\c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(Z)-[1-(3-bromophenyl)-4-methoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid?
The InChIKey is FHLYGDYSRTXJMB-YVLHZVERSA-N. The full InChI is InChI=1S/C21H16BrNO5/c1-12-18(21(27)28-2)17(10-13-6-8-14(9-7-13)20(25)26)19(24)23(12)16-5-3-4-15(22)11-16/h3-11H,1-2H3,(H,25,26)/b17-10-.
What are the key properties of 4-[(Z)-[1-(3-bromophenyl)-4-methoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid?
4-[(Z)-[1-(3-bromophenyl)-4-methoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid has a molecular weight of 442.27 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[1-(3-bromophenyl)-4-methoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid is sourced from PubChem (CID 2282768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).