5-[(4-propan-2-yloxyanilino)methyl]furan-2-carboxylic acid

C15H17NO4 — CID 63316777

IUPAC5-[(4-propan-2-yloxyanilino)methyl]furan-2-carboxylic acid
SMILESCC(C)Oc1ccc(NCc2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C15H17NO4/c1-10(2)19-12-5-3-11(4-6-12)16-9-13-7-8-14(20-13)15(17)18/h3-8,10,16H,9H2,1-2H3,(H,17,18)
InChIKeyHXXQUSKBJLHSHG-UHFFFAOYSA-N
MW275.30 g/mol
LogP3.38
Rot. Bonds6

About 5-[(4-propan-2-yloxyanilino)methyl]furan-2-carboxylic acid

5-[(4-propan-2-yloxyanilino)methyl]furan-2-carboxylic acid (PubChem CID 63316777) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 5-[(4-propan-2-yloxyanilino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-propan-2-yloxyanilino)methyl]furan-2-carboxylic acid
PubChem CID63316777
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name5-[(4-propan-2-yloxyanilino)methyl]furan-2-carboxylic acid
SMILESCC(C)Oc1ccc(NCc2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C15H17NO4/c1-10(2)19-12-5-3-11(4-6-12)16-9-13-7-8-14(20-13)15(17)18/h3-8,10,16H,9H2,1-2H3,(H,17,18)
InChIKeyHXXQUSKBJLHSHG-UHFFFAOYSA-N
XLogP3.38
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-propan-2-yloxyanilino)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(4-propan-2-yloxyanilino)methyl]furan-2-carboxylic acid (CID 63316777) is 5-[(4-propan-2-yloxyanilino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(4-propan-2-yloxyanilino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(4-propan-2-yloxyanilino)methyl]furan-2-carboxylic acid is CC(C)Oc1ccc(NCc2ccc(C(=O)O)o2)cc1.
What is the InChIKey of 5-[(4-propan-2-yloxyanilino)methyl]furan-2-carboxylic acid?
The InChIKey is HXXQUSKBJLHSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-10(2)19-12-5-3-11(4-6-12)16-9-13-7-8-14(20-13)15(17)18/h3-8,10,16H,9H2,1-2H3,(H,17,18).
What are the key properties of 5-[(4-propan-2-yloxyanilino)methyl]furan-2-carboxylic acid?
5-[(4-propan-2-yloxyanilino)methyl]furan-2-carboxylic acid has a molecular weight of 275.30 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-propan-2-yloxyanilino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 63316777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).