4-[5-(2-carboxyethenyl)furan-2-yl]benzoic acid

C14H10O5 — CID 171146640

IUPAC4-[5-(2-carboxyethenyl)furan-2-yl]benzoic acid
SMILESO=C(O)C=Cc1ccc(-c2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C14H10O5/c15-13(16)8-6-11-5-7-12(19-11)9-1-3-10(4-2-9)14(17)18/h1-8H,(H,15,16)(H,17,18)
InChIKeyPHAONPGCNXBXPM-UHFFFAOYSA-N
MW258.23 g/mol
LogP2.74
Rot. Bonds4

About 4-[5-(2-carboxyethenyl)furan-2-yl]benzoic acid

4-[5-(2-carboxyethenyl)furan-2-yl]benzoic acid (PubChem CID 171146640) has the molecular formula C14H10O5 and a molecular weight of 258.23 g/mol. Its IUPAC name is 4-[5-(2-carboxyethenyl)furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(2-carboxyethenyl)furan-2-yl]benzoic acid
PubChem CID171146640
Molecular FormulaC14H10O5
Molecular Weight258.23 g/mol
Exact Mass258.05
IUPAC Name4-[5-(2-carboxyethenyl)furan-2-yl]benzoic acid
SMILESO=C(O)C=Cc1ccc(-c2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C14H10O5/c15-13(16)8-6-11-5-7-12(19-11)9-1-3-10(4-2-9)14(17)18/h1-8H,(H,15,16)(H,17,18)
InChIKeyPHAONPGCNXBXPM-UHFFFAOYSA-N
XLogP2.74
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-phenylfuran-2-yl)prop-2-enoic acid
CID 836337
3-[5-(4-methoxyphenyl)furan-2-yl]prop-2-enoic acid
CID 776100
(E)-3-[5-(4-propan-2-ylphenyl)furan-2-yl]prop-2-enoic acid
CID 43826347
4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoic acid
CID 6890370
(E)-3-[5-(2,6-dimethyl-4-pyridinyl)furan-2-yl]prop-2-enoic acid
CID 118350130
(E)-3-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid
CID 67169287
4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 6115254
4-[5-[3-[5-(2,3-dichlorophenyl)furan-2-yl]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 4710043
4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid
CID 28686539
(E)-3-[5-(3-methoxycarbonylphenyl)furan-2-yl]prop-2-enoic acid
CID 17274123
4-[5-[(E)-(acetylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 17389017
1-(4-chlorophenyl)-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-en-1-one
CID 2873345

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-carboxyethenyl)furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-(2-carboxyethenyl)furan-2-yl]benzoic acid (CID 171146640) is 4-[5-(2-carboxyethenyl)furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(2-carboxyethenyl)furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(2-carboxyethenyl)furan-2-yl]benzoic acid is O=C(O)C=Cc1ccc(-c2ccc(C(=O)O)cc2)o1.
What is the InChIKey of 4-[5-(2-carboxyethenyl)furan-2-yl]benzoic acid?
The InChIKey is PHAONPGCNXBXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O5/c15-13(16)8-6-11-5-7-12(19-11)9-1-3-10(4-2-9)14(17)18/h1-8H,(H,15,16)(H,17,18).
What are the key properties of 4-[5-(2-carboxyethenyl)furan-2-yl]benzoic acid?
4-[5-(2-carboxyethenyl)furan-2-yl]benzoic acid has a molecular weight of 258.23 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-carboxyethenyl)furan-2-yl]benzoic acid is sourced from PubChem (CID 171146640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).