2-(3-formylfuran-2-yl)-5-methylbenzoic acid

C13H10O4 — CID 89326378

IUPAC2-(3-formylfuran-2-yl)-5-methylbenzoic acid
SMILESCc1ccc(-c2occc2C=O)c(C(=O)O)c1
InChIInChI=1S/C13H10O4/c1-8-2-3-10(11(6-8)13(15)16)12-9(7-14)4-5-17-12/h2-7H,1H3,(H,15,16)
InChIKeyCGGHRPSMBOJYJD-UHFFFAOYSA-N
MW230.22 g/mol
LogP2.77
Rot. Bonds3

About 2-(3-formylfuran-2-yl)-5-methylbenzoic acid

2-(3-formylfuran-2-yl)-5-methylbenzoic acid (PubChem CID 89326378) has the molecular formula C13H10O4 and a molecular weight of 230.22 g/mol. Its IUPAC name is 2-(3-formylfuran-2-yl)-5-methylbenzoic acid.

Molecular Properties

Compound Name2-(3-formylfuran-2-yl)-5-methylbenzoic acid
PubChem CID89326378
Molecular FormulaC13H10O4
Molecular Weight230.22 g/mol
Exact Mass230.06
IUPAC Name2-(3-formylfuran-2-yl)-5-methylbenzoic acid
SMILESCc1ccc(-c2occc2C=O)c(C(=O)O)c1
InChIInChI=1S/C13H10O4/c1-8-2-3-10(11(6-8)13(15)16)12-9(7-14)4-5-17-12/h2-7H,1H3,(H,15,16)
InChIKeyCGGHRPSMBOJYJD-UHFFFAOYSA-N
XLogP2.77
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxy-3,5-dimethylphenyl)-5-methylbenzoic acid
CID 83068338
2-(3-bromofuran-2-yl)-5-methoxybenzoic acid
CID 63950223
5-methyl-2-pyrazin-2-ylbenzoic acid
CID 81111608
2-(3-fluoro-5-hydroxyphenyl)-5-methylbenzoic acid
CID 53225648
2-(2-bromophenyl)-5-methylbenzoic acid
CID 115503534
5-methyl-2-thiophen-3-ylbenzoic acid
CID 53224821
2-(3-chloro-5-methylphenyl)-5-methylbenzoic acid
CID 53226704
5-methyl-2-(5-methyl-3-pyridinyl)benzoic acid
CID 115374996
2-(3,4-diethylphenyl)-5-methylbenzoic acid
CID 115482487
5-methyl-2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-oxazol-5-yl]benzoic acid
CID 90428264
2-carboxy-5-methylphenolate
CID 54675829
2-(2,3-difluorophenyl)-5-methylbenzoic acid
CID 53225918

Frequently Asked Questions

What is the IUPAC name of 2-(3-formylfuran-2-yl)-5-methylbenzoic acid?
The IUPAC name of 2-(3-formylfuran-2-yl)-5-methylbenzoic acid (CID 89326378) is 2-(3-formylfuran-2-yl)-5-methylbenzoic acid.
What is the SMILES notation for 2-(3-formylfuran-2-yl)-5-methylbenzoic acid?
The canonical SMILES for 2-(3-formylfuran-2-yl)-5-methylbenzoic acid is Cc1ccc(-c2occc2C=O)c(C(=O)O)c1.
What is the InChIKey of 2-(3-formylfuran-2-yl)-5-methylbenzoic acid?
The InChIKey is CGGHRPSMBOJYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O4/c1-8-2-3-10(11(6-8)13(15)16)12-9(7-14)4-5-17-12/h2-7H,1H3,(H,15,16).
What are the key properties of 2-(3-formylfuran-2-yl)-5-methylbenzoic acid?
2-(3-formylfuran-2-yl)-5-methylbenzoic acid has a molecular weight of 230.22 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-formylfuran-2-yl)-5-methylbenzoic acid is sourced from PubChem (CID 89326378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).