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

C17H14O5 — CID 168893652

IUPAC2-hydroxy-5-[5-[(E)-(2-oxocyclopentylidene)methyl]furan-2-yl]benzoic acid
SMILESO=C1CCC/C1=C\c1ccc(-c2ccc(O)c(C(=O)O)c2)o1
InChIInChI=1S/C17H14O5/c18-14-3-1-2-10(14)8-12-5-7-16(22-12)11-4-6-15(19)13(9-11)17(20)21/h4-9,19H,1-3H2,(H,20,21)/b10-8+
InChIKeyARYQMLPOCZKWJE-CSKARUKUSA-N
MW298.29 g/mol
LogP3.49
Rot. Bonds3

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

2-hydroxy-5-[5-[(E)-(2-oxocyclopentylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 168893652) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is 2-hydroxy-5-[5-[(E)-(2-oxocyclopentylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[5-[(E)-(2-oxocyclopentylidene)methyl]furan-2-yl]benzoic acid
PubChem CID168893652
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Name2-hydroxy-5-[5-[(E)-(2-oxocyclopentylidene)methyl]furan-2-yl]benzoic acid
SMILESO=C1CCC/C1=C\c1ccc(-c2ccc(O)c(C(=O)O)c2)o1
InChIInChI=1S/C17H14O5/c18-14-3-1-2-10(14)8-12-5-7-16(22-12)11-4-6-15(19)13(9-11)17(20)21/h4-9,19H,1-3H2,(H,20,21)/b10-8+
InChIKeyARYQMLPOCZKWJE-CSKARUKUSA-N
XLogP3.49
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[(E)-(2-oxocyclopentylidene)methyl]furan-2-yl]benzoic acid
CID 168893570
5-[5-[(1E,4E)-5-[5-(3-carboxy-4-hydroxyphenyl)furan-2-yl]-3-oxopenta-1,4-dienyl]furan-2-yl]-2-hydroxybenzoic acid
CID 54590065
5-(3-carboxy-4-hydroxyphenyl)furan-2-carboxylic acid
CID 57339526
2,6-bis[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]cyclohexan-1-one
CID 4616716
2-[[5-(3-acetyl-4-hydroxyphenyl)furan-2-yl]methylidene]indene-1,3-dione
CID 91010798
5-[5-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid;hydrochloride
CID 136611948
2-hydroxy-5-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N'-phenylbenzohydrazide
CID 168893620
2-hydroxy-5-[5-[(E)-[methyl(phenylmethoxycarbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 146153146
2-chloro-4-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoic acid
CID 985055
2-chloro-5-[5-[(Z)-[(2-hydroxy-5-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126053844
5-[5-[(E)-3-[[(1S)-1-carboxy-2-(4-nitrophenyl)ethyl]amino]-3-oxoprop-1-enyl]furan-2-yl]-2-hydroxybenzoic acid
CID 46242425
2-chloro-5-[5-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 1341141

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[5-[(E)-(2-oxocyclopentylidene)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-hydroxy-5-[5-[(E)-(2-oxocyclopentylidene)methyl]furan-2-yl]benzoic acid (CID 168893652) is 2-hydroxy-5-[5-[(E)-(2-oxocyclopentylidene)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[5-[(E)-(2-oxocyclopentylidene)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[5-[(E)-(2-oxocyclopentylidene)methyl]furan-2-yl]benzoic acid is O=C1CCC/C1=C\c1ccc(-c2ccc(O)c(C(=O)O)c2)o1.
What is the InChIKey of 2-hydroxy-5-[5-[(E)-(2-oxocyclopentylidene)methyl]furan-2-yl]benzoic acid?
The InChIKey is ARYQMLPOCZKWJE-CSKARUKUSA-N. The full InChI is InChI=1S/C17H14O5/c18-14-3-1-2-10(14)8-12-5-7-16(22-12)11-4-6-15(19)13(9-11)17(20)21/h4-9,19H,1-3H2,(H,20,21)/b10-8+.
What are the key properties of 2-hydroxy-5-[5-[(E)-(2-oxocyclopentylidene)methyl]furan-2-yl]benzoic acid?
2-hydroxy-5-[5-[(E)-(2-oxocyclopentylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 298.29 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[5-[(E)-(2-oxocyclopentylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 168893652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).