5-[2-(4-tert-butylphenyl)-1-cyanoethyl]furan-2-carboxylic acid

C18H19NO3 — CID 82140128

IUPAC5-[2-(4-tert-butylphenyl)-1-cyanoethyl]furan-2-carboxylic acid
SMILESCC(C)(C)c1ccc(CC(C#N)c2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C18H19NO3/c1-18(2,3)14-6-4-12(5-7-14)10-13(11-19)15-8-9-16(22-15)17(20)21/h4-9,13H,10H2,1-3H3,(H,20,21)
InChIKeyMKBDHBMTOYASPF-UHFFFAOYSA-N
MW297.35 g/mol
LogP4.13
Rot. Bonds4

About 5-[2-(4-tert-butylphenyl)-1-cyanoethyl]furan-2-carboxylic acid

5-[2-(4-tert-butylphenyl)-1-cyanoethyl]furan-2-carboxylic acid (PubChem CID 82140128) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 5-[2-(4-tert-butylphenyl)-1-cyanoethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(4-tert-butylphenyl)-1-cyanoethyl]furan-2-carboxylic acid
PubChem CID82140128
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name5-[2-(4-tert-butylphenyl)-1-cyanoethyl]furan-2-carboxylic acid
SMILESCC(C)(C)c1ccc(CC(C#N)c2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C18H19NO3/c1-18(2,3)14-6-4-12(5-7-14)10-13(11-19)15-8-9-16(22-15)17(20)21/h4-9,13H,10H2,1-3H3,(H,20,21)
InChIKeyMKBDHBMTOYASPF-UHFFFAOYSA-N
XLogP4.13
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-tert-butylphenyl)-1-cyanoethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[2-(4-tert-butylphenyl)-1-cyanoethyl]furan-2-carboxylic acid (CID 82140128) is 5-[2-(4-tert-butylphenyl)-1-cyanoethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[2-(4-tert-butylphenyl)-1-cyanoethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[2-(4-tert-butylphenyl)-1-cyanoethyl]furan-2-carboxylic acid is CC(C)(C)c1ccc(CC(C#N)c2ccc(C(=O)O)o2)cc1.
What is the InChIKey of 5-[2-(4-tert-butylphenyl)-1-cyanoethyl]furan-2-carboxylic acid?
The InChIKey is MKBDHBMTOYASPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-18(2,3)14-6-4-12(5-7-14)10-13(11-19)15-8-9-16(22-15)17(20)21/h4-9,13H,10H2,1-3H3,(H,20,21).
What are the key properties of 5-[2-(4-tert-butylphenyl)-1-cyanoethyl]furan-2-carboxylic acid?
5-[2-(4-tert-butylphenyl)-1-cyanoethyl]furan-2-carboxylic acid has a molecular weight of 297.35 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-tert-butylphenyl)-1-cyanoethyl]furan-2-carboxylic acid is sourced from PubChem (CID 82140128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).