3-bromo-4-[[3-[(2-bromo-4-carboxyphenyl)methylidene]-2-oxocyclopentylidene]methyl]benzoic acid

C21H14Br2O5 — CID 141291724

IUPAC3-bromo-4-[[3-[(2-bromo-4-carboxyphenyl)methylidene]-2-oxocyclopentylidene]methyl]benzoic acid
SMILESO=C1C(=Cc2ccc(C(=O)O)cc2Br)CCC1=Cc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C21H14Br2O5/c22-17-9-15(20(25)26)5-1-11(17)7-13-3-4-14(19(13)24)8-12-2-6-16(21(27)28)10-18(12)23/h1-2,5-10H,3-4H2,(H,25,26)(H,27,28)
InChIKeyUNRJFOOGDZIOLU-UHFFFAOYSA-N
MW506.15 g/mol
LogP5.44
Rot. Bonds4

About 3-bromo-4-[[3-[(2-bromo-4-carboxyphenyl)methylidene]-2-oxocyclopentylidene]methyl]benzoic acid

3-bromo-4-[[3-[(2-bromo-4-carboxyphenyl)methylidene]-2-oxocyclopentylidene]methyl]benzoic acid (PubChem CID 141291724) has the molecular formula C21H14Br2O5 and a molecular weight of 506.15 g/mol. Its IUPAC name is 3-bromo-4-[[3-[(2-bromo-4-carboxyphenyl)methylidene]-2-oxocyclopentylidene]methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[[3-[(2-bromo-4-carboxyphenyl)methylidene]-2-oxocyclopentylidene]methyl]benzoic acid
PubChem CID141291724
Molecular FormulaC21H14Br2O5
Molecular Weight506.15 g/mol
Exact Mass503.92
IUPAC Name3-bromo-4-[[3-[(2-bromo-4-carboxyphenyl)methylidene]-2-oxocyclopentylidene]methyl]benzoic acid
SMILESO=C1C(=Cc2ccc(C(=O)O)cc2Br)CCC1=Cc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C21H14Br2O5/c22-17-9-15(20(25)26)5-1-11(17)7-13-3-4-14(19(13)24)8-12-2-6-16(21(27)28)10-18(12)23/h1-2,5-10H,3-4H2,(H,25,26)(H,27,28)
InChIKeyUNRJFOOGDZIOLU-UHFFFAOYSA-N
XLogP5.44
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.15
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-(3-bromoprop-1-enyl)benzoic acid
CID 169476518
2-bromoterephthalic acid;dihydrochloride
CID 175123722
3-bromo-4-(chloromethyl)benzoic acid
CID 91883093
2,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]cyclopentan-1-one
CID 141291740
(7E)-7-[(4-methylphenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid
CID 163214099
7-[(4-chlorophenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid
CID 175422904
2-amino-3-bromoquinoline-6-carboxylic acid
CID 156830315
2-[(E)-[(3Z)-3-[(2-carboxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]benzoic acid
CID 46886214
4-[(E)-(8-bromo-5-oxo-2,3-dihydro-1-benzoxepin-4-ylidene)methyl]benzoic acid
CID 31316325
7-[(4-ethylphenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid
CID 175422917
4-(1-aminocyclopropyl)-3-bromobenzoic acid
CID 84805106
(2E,5E)-2,5-bis[(3-bromo-4-fluorophenyl)methylidene]cyclopentan-1-one
CID 46505736

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[3-[(2-bromo-4-carboxyphenyl)methylidene]-2-oxocyclopentylidene]methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[[3-[(2-bromo-4-carboxyphenyl)methylidene]-2-oxocyclopentylidene]methyl]benzoic acid (CID 141291724) is 3-bromo-4-[[3-[(2-bromo-4-carboxyphenyl)methylidene]-2-oxocyclopentylidene]methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[[3-[(2-bromo-4-carboxyphenyl)methylidene]-2-oxocyclopentylidene]methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[[3-[(2-bromo-4-carboxyphenyl)methylidene]-2-oxocyclopentylidene]methyl]benzoic acid is O=C1C(=Cc2ccc(C(=O)O)cc2Br)CCC1=Cc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[[3-[(2-bromo-4-carboxyphenyl)methylidene]-2-oxocyclopentylidene]methyl]benzoic acid?
The InChIKey is UNRJFOOGDZIOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Br2O5/c22-17-9-15(20(25)26)5-1-11(17)7-13-3-4-14(19(13)24)8-12-2-6-16(21(27)28)10-18(12)23/h1-2,5-10H,3-4H2,(H,25,26)(H,27,28).
What are the key properties of 3-bromo-4-[[3-[(2-bromo-4-carboxyphenyl)methylidene]-2-oxocyclopentylidene]methyl]benzoic acid?
3-bromo-4-[[3-[(2-bromo-4-carboxyphenyl)methylidene]-2-oxocyclopentylidene]methyl]benzoic acid has a molecular weight of 506.15 g/mol, XLogP of 5.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[3-[(2-bromo-4-carboxyphenyl)methylidene]-2-oxocyclopentylidene]methyl]benzoic acid is sourced from PubChem (CID 141291724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).