2-[2-(furan-2-yl)ethyl]-4-methylbenzoic acid;furan-2-ylmethanamine;2-iodo-4-methylbenzoic acid

C27H28INO6 — CID 167687756

IUPAC2-[2-(furan-2-yl)ethyl]-4-methylbenzoic acid;furan-2-ylmethanamine;2-iodo-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(CCc2ccco2)c1.Cc1ccc(C(=O)O)c(I)c1.NCc1ccco1
InChIInChI=1S/C14H14O3.C8H7IO2.C5H7NO/c1-10-4-7-13(14(15)16)11(9-10)5-6-12-3-2-8-17-12;1-5-2-3-6(8(10)11)7(9)4-5;6-4-5-2-1-3-7-5/h2-4,7-9H,5-6H2,1H3,(H,15,16);2-4H,1H3,(H,10,11);1-3H,4,6H2
InChIKeyWLXDKZNPQHPXIN-UHFFFAOYSA-N
MW589.43 g/mol
LogP6.11
Rot. Bonds6

About 2-[2-(furan-2-yl)ethyl]-4-methylbenzoic acid;furan-2-ylmethanamine;2-iodo-4-methylbenzoic acid

2-[2-(furan-2-yl)ethyl]-4-methylbenzoic acid;furan-2-ylmethanamine;2-iodo-4-methylbenzoic acid (PubChem CID 167687756) has the molecular formula C27H28INO6 and a molecular weight of 589.43 g/mol. Its IUPAC name is 2-[2-(furan-2-yl)ethyl]-4-methylbenzoic acid;furan-2-ylmethanamine;2-iodo-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[2-(furan-2-yl)ethyl]-4-methylbenzoic acid;furan-2-ylmethanamine;2-iodo-4-methylbenzoic acid
PubChem CID167687756
Molecular FormulaC27H28INO6
Molecular Weight589.43 g/mol
Exact Mass589.10
IUPAC Name2-[2-(furan-2-yl)ethyl]-4-methylbenzoic acid;furan-2-ylmethanamine;2-iodo-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(CCc2ccco2)c1.Cc1ccc(C(=O)O)c(I)c1.NCc1ccco1
InChIInChI=1S/C14H14O3.C8H7IO2.C5H7NO/c1-10-4-7-13(14(15)16)11(9-10)5-6-12-3-2-8-17-12;1-5-2-3-6(8(10)11)7(9)4-5;6-4-5-2-1-3-7-5/h2-4,7-9H,5-6H2,1H3,(H,15,16);2-4H,1H3,(H,10,11);1-3H,4,6H2
InChIKeyWLXDKZNPQHPXIN-UHFFFAOYSA-N
XLogP6.11
TPSA126.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.43
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-(furan-2-yl)ethyl]-4-methylbenzoic acid;furan-2-ylmethanamine;2-iodo-4-methylbenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-iodo-4-methylbenzoic acid
CID 4285392
2-ethyl-4-methylbenzoic acid
CID 19886963
2-[4-(furan-2-yl)butan-2-ylamino]-5-methylbenzoic acid
CID 62516226
4-chloro-2-[2-(furan-2-yl)ethyl]-5-(methylsulfamoyl)benzoic acid
CID 162250451
furan-2-ylmethanamine;methane
CID 20976999
4-chloro-2-[2-(furan-2-yl)ethyl]-5-(phenylcarbamoyl)benzoic acid
CID 167593834
4-(furan-2-yl)-1-(2-methoxy-5-methylphenyl)butan-2-one
CID 105085257
2-amino-N-(furan-2-ylmethyl)-N,5-dimethylbenzamide
CID 62072448
N-[2-(furan-2-yl)ethyl]-2,6-dimethylquinoline-4-carboxamide
CID 18109779
N-[3-(furan-2-yl)propyl]-2,5-dimethylbenzamide
CID 100623229
4-fluoro-2-[[furan-2-ylmethyl(methyl)amino]methyl]benzoic acid
CID 114014604
1-(2,5-dimethylphenyl)-4-(furan-2-yl)butan-2-amine
CID 55087006

Frequently Asked Questions

What is the IUPAC name of 2-[2-(furan-2-yl)ethyl]-4-methylbenzoic acid;furan-2-ylmethanamine;2-iodo-4-methylbenzoic acid?
The IUPAC name of 2-[2-(furan-2-yl)ethyl]-4-methylbenzoic acid;furan-2-ylmethanamine;2-iodo-4-methylbenzoic acid (CID 167687756) is 2-[2-(furan-2-yl)ethyl]-4-methylbenzoic acid;furan-2-ylmethanamine;2-iodo-4-methylbenzoic acid.
What is the SMILES notation for 2-[2-(furan-2-yl)ethyl]-4-methylbenzoic acid;furan-2-ylmethanamine;2-iodo-4-methylbenzoic acid?
The canonical SMILES for 2-[2-(furan-2-yl)ethyl]-4-methylbenzoic acid;furan-2-ylmethanamine;2-iodo-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(CCc2ccco2)c1.Cc1ccc(C(=O)O)c(I)c1.NCc1ccco1.
What is the InChIKey of 2-[2-(furan-2-yl)ethyl]-4-methylbenzoic acid;furan-2-ylmethanamine;2-iodo-4-methylbenzoic acid?
The InChIKey is WLXDKZNPQHPXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3.C8H7IO2.C5H7NO/c1-10-4-7-13(14(15)16)11(9-10)5-6-12-3-2-8-17-12;1-5-2-3-6(8(10)11)7(9)4-5;6-4-5-2-1-3-7-5/h2-4,7-9H,5-6H2,1H3,(H,15,16);2-4H,1H3,(H,10,11);1-3H,4,6H2.
What are the key properties of 2-[2-(furan-2-yl)ethyl]-4-methylbenzoic acid;furan-2-ylmethanamine;2-iodo-4-methylbenzoic acid?
2-[2-(furan-2-yl)ethyl]-4-methylbenzoic acid;furan-2-ylmethanamine;2-iodo-4-methylbenzoic acid has a molecular weight of 589.43 g/mol, XLogP of 6.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(furan-2-yl)ethyl]-4-methylbenzoic acid;furan-2-ylmethanamine;2-iodo-4-methylbenzoic acid is sourced from PubChem (CID 167687756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).