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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Related Compounds

Methyl [4-(2-furoylamino)phenoxy]acetate
CID 892442
Propanoic acid [4-[[2-furanyl(oxo)methyl]amino]phenyl] ester
CID 1250934
Methyl 5-{[4-(acetylamino)phenoxy]methyl}-2-furoate
CID 2814720
N-{2-[(4-ethoxyphenyl)amino]-2-oxoethyl}furan-2-carboxamide
CID 2982164
5-((Methyl(3-(methyl(2-oxo-2-(4-phenoxyphenylamino)ethyl)amino)propyl)amino)methyl)furan-2-carboxylic acid
CID 44567642
N-(4-hydroxyphenyl)furan-2-carboxamide
CID 747955
2-(4-Anilinophenoxy)acetic acid [2-(2-furanylmethylamino)-2-oxoethyl] ester
CID 2998383
2-(furan-2-ylmethylamino)-N-(4-phenoxyphenyl)acetamide;oxalic acid
CID 16195211
N-[2-(4-methoxyanilino)-2-oxoethyl]furan-2-carboxamide
CID 771994
N-[3-(4-ethoxyanilino)-3-oxopropyl]furan-2-carboxamide
CID 2600480
methyl 5-((N-phenylacetamido)methyl)furan-2-carboxylate
CID 660401
[4-(2-Furoylamino)phenoxy]acetic acid
CID 744534

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).