5-[4-(1,2,3-trihydroxypropyl)phenyl]furan-2-carboxylic acid

C14H14O6 — CID 170818849

IUPAC5-[4-(1,2,3-trihydroxypropyl)phenyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccc(C(O)C(O)CO)cc2)o1
InChIInChI=1S/C14H14O6/c15-7-10(16)13(17)9-3-1-8(2-4-9)11-5-6-12(20-11)14(18)19/h1-6,10,13,15-17H,7H2,(H,18,19)
InChIKeyMTGLOTFQKMLXOZ-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.03
Rot. Bonds5

About 5-[4-(1,2,3-trihydroxypropyl)phenyl]furan-2-carboxylic acid

5-[4-(1,2,3-trihydroxypropyl)phenyl]furan-2-carboxylic acid (PubChem CID 170818849) has the molecular formula C14H14O6 and a molecular weight of 278.26 g/mol. Its IUPAC name is 5-[4-(1,2,3-trihydroxypropyl)phenyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(1,2,3-trihydroxypropyl)phenyl]furan-2-carboxylic acid
PubChem CID170818849
Molecular FormulaC14H14O6
Molecular Weight278.26 g/mol
Exact Mass278.08
IUPAC Name5-[4-(1,2,3-trihydroxypropyl)phenyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccc(C(O)C(O)CO)cc2)o1
InChIInChI=1S/C14H14O6/c15-7-10(16)13(17)9-3-1-8(2-4-9)11-5-6-12(20-11)14(18)19/h1-6,10,13,15-17H,7H2,(H,18,19)
InChIKeyMTGLOTFQKMLXOZ-UHFFFAOYSA-N
XLogP1.03
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-(2-cyano-1,2-dihydroxyethyl)phenyl]furan-2-carboxylic acid
CID 171871244
5-[4-(1,2-dihydroxy-3-methoxy-3-oxopropyl)phenyl]furan-2-carboxylic acid
CID 171865067
5-(4-butan-2-ylphenyl)furan-2-carboxylic acid
CID 63423966
cyclopenta[b]pyran-2-carboxylic acid
CID 141029031
5-[4-(3-hydroxyprop-1-enyl)phenyl]furan-2-carboxylic acid
CID 169454193
5-[4-[formyl(methyl)amino]phenyl]furan-2-carboxylic acid
CID 173162831
5-[4-(2-methylbutan-2-yl)phenyl]furan-2-carboxylic acid
CID 66257827
5-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]furan-2-carboxylic acid
CID 91688533
5-[4-(3-aminoprop-1-enyl)phenyl]furan-2-carboxylic acid
CID 169464455
5-(3-chloro-4-methylphenyl)furan-2-carboxylic acid
CID 921170
5-[4-(3-cyanoprop-1-enyl)phenyl]furan-2-carboxylic acid
CID 170800668
4-oxo-4-[4-(1,2,3-trihydroxypropyl)phenyl]butanoic acid
CID 170818789

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,2,3-trihydroxypropyl)phenyl]furan-2-carboxylic acid?
The IUPAC name of 5-[4-(1,2,3-trihydroxypropyl)phenyl]furan-2-carboxylic acid (CID 170818849) is 5-[4-(1,2,3-trihydroxypropyl)phenyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[4-(1,2,3-trihydroxypropyl)phenyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[4-(1,2,3-trihydroxypropyl)phenyl]furan-2-carboxylic acid is O=C(O)c1ccc(-c2ccc(C(O)C(O)CO)cc2)o1.
What is the InChIKey of 5-[4-(1,2,3-trihydroxypropyl)phenyl]furan-2-carboxylic acid?
The InChIKey is MTGLOTFQKMLXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O6/c15-7-10(16)13(17)9-3-1-8(2-4-9)11-5-6-12(20-11)14(18)19/h1-6,10,13,15-17H,7H2,(H,18,19).
What are the key properties of 5-[4-(1,2,3-trihydroxypropyl)phenyl]furan-2-carboxylic acid?
5-[4-(1,2,3-trihydroxypropyl)phenyl]furan-2-carboxylic acid has a molecular weight of 278.26 g/mol, XLogP of 1.03, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,2,3-trihydroxypropyl)phenyl]furan-2-carboxylic acid is sourced from PubChem (CID 170818849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).