3-[5-[(E)-(2-oxocyclopentylidene)methyl]furan-2-yl]benzoic acid

C17H14O4 — CID 168893570

IUPAC3-[5-[(E)-(2-oxocyclopentylidene)methyl]furan-2-yl]benzoic acid
SMILESO=C1CCC/C1=C\c1ccc(-c2cccc(C(=O)O)c2)o1
InChIInChI=1S/C17H14O4/c18-15-6-2-3-11(15)10-14-7-8-16(21-14)12-4-1-5-13(9-12)17(19)20/h1,4-5,7-10H,2-3,6H2,(H,19,20)/b11-10+
InChIKeyAJBUSRWVQKMFCV-ZHACJKMWSA-N
MW282.30 g/mol
LogP3.78
Rot. Bonds3

About 3-[5-[(E)-(2-oxocyclopentylidene)methyl]furan-2-yl]benzoic acid

3-[5-[(E)-(2-oxocyclopentylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 168893570) has the molecular formula C17H14O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-[5-[(E)-(2-oxocyclopentylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(E)-(2-oxocyclopentylidene)methyl]furan-2-yl]benzoic acid
PubChem CID168893570
Molecular FormulaC17H14O4
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Name3-[5-[(E)-(2-oxocyclopentylidene)methyl]furan-2-yl]benzoic acid
SMILESO=C1CCC/C1=C\c1ccc(-c2cccc(C(=O)O)c2)o1
InChIInChI=1S/C17H14O4/c18-15-6-2-3-11(15)10-14-7-8-16(21-14)12-4-1-5-13(9-12)17(19)20/h1,4-5,7-10H,2-3,6H2,(H,19,20)/b11-10+
InChIKeyAJBUSRWVQKMFCV-ZHACJKMWSA-N
XLogP3.78
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-5-[5-[(E)-(2-oxocyclopentylidene)methyl]furan-2-yl]benzoic acid
CID 168893652
3-[4-(5-formylfuran-2-yl)phenyl]benzoic acid
CID 169334403
3-[5-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 135628756
3-[5-[[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 3892066
3-[5-[(E)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid
CID 5339251
3-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid;3-[5-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-N-piperidin-1-ylbenzamide
CID 160697480
3-[5-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 5341905
3-[5-[(Z)-(phenylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 94829794
3-[5-[(E)-(8-oxo-3λ3-ioda-9-azabicyclo[4.3.0]nona-1,3,5-trien-7-ylidene)methyl]furan-2-yl]benzoic acid
CID 143921828
3-[5-[(Z)-(1-ethyl-2-oxoindol-3-ylidene)methyl]furan-2-yl]benzoic acid
CID 126123771
3-[5-[(E)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid
CID 5286716
3-[5-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid
CID 1492413

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-(2-oxocyclopentylidene)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 3-[5-[(E)-(2-oxocyclopentylidene)methyl]furan-2-yl]benzoic acid (CID 168893570) is 3-[5-[(E)-(2-oxocyclopentylidene)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[(E)-(2-oxocyclopentylidene)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[(E)-(2-oxocyclopentylidene)methyl]furan-2-yl]benzoic acid is O=C1CCC/C1=C\c1ccc(-c2cccc(C(=O)O)c2)o1.
What is the InChIKey of 3-[5-[(E)-(2-oxocyclopentylidene)methyl]furan-2-yl]benzoic acid?
The InChIKey is AJBUSRWVQKMFCV-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H14O4/c18-15-6-2-3-11(15)10-14-7-8-16(21-14)12-4-1-5-13(9-12)17(19)20/h1,4-5,7-10H,2-3,6H2,(H,19,20)/b11-10+.
What are the key properties of 3-[5-[(E)-(2-oxocyclopentylidene)methyl]furan-2-yl]benzoic acid?
3-[5-[(E)-(2-oxocyclopentylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 282.30 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(E)-(2-oxocyclopentylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 168893570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).