5-[3-(butanoylamino)-2-methylphenyl]furan-2-carboxylic acid

C16H17NO4 — CID 91687975

IUPAC5-[3-(butanoylamino)-2-methylphenyl]furan-2-carboxylic acid
SMILESCCCC(=O)Nc1cccc(-c2ccc(C(=O)O)o2)c1C
InChIInChI=1S/C16H17NO4/c1-3-5-15(18)17-12-7-4-6-11(10(12)2)13-8-9-14(21-13)16(19)20/h4,6-9H,3,5H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyUSTIKIZYSXSSDV-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.69
Rot. Bonds5

About 5-[3-(butanoylamino)-2-methylphenyl]furan-2-carboxylic acid

5-[3-(butanoylamino)-2-methylphenyl]furan-2-carboxylic acid (PubChem CID 91687975) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 5-[3-(butanoylamino)-2-methylphenyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(butanoylamino)-2-methylphenyl]furan-2-carboxylic acid
PubChem CID91687975
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name5-[3-(butanoylamino)-2-methylphenyl]furan-2-carboxylic acid
SMILESCCCC(=O)Nc1cccc(-c2ccc(C(=O)O)o2)c1C
InChIInChI=1S/C16H17NO4/c1-3-5-15(18)17-12-7-4-6-11(10(12)2)13-8-9-14(21-13)16(19)20/h4,6-9H,3,5H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyUSTIKIZYSXSSDV-UHFFFAOYSA-N
XLogP3.69
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-(propanoylamino)phenyl]furan-2-carboxylic acid
CID 91687940
5-(3-bromo-2-methylphenyl)furan-2-carboxylic acid
CID 107626669
5-(2-acetamidophenyl)furan-2-carboxylic acid
CID 91687919
5-[4-methoxy-2-(pentanoylamino)phenyl]furan-2-carboxylic acid
CID 91687935
N-[3-[(3-amino-3-phenylpropanoyl)amino]-2-methylphenyl]butanamide
CID 119950525
N-[3-(butanoylamino)-2-methylphenyl]-4-(methylamino)butanamide
CID 119747442
N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]butanamide
CID 739215
N-[3-[(2-amino-2-phenylpropanoyl)amino]-2-methylphenyl]butanamide;hydrochloride
CID 120590106
N-[2-[3,5-bis[2-(butanoylamino)phenyl]phenyl]phenyl]butanamide
CID 102081724
N-[3-(aminomethyl)-2,4-dimethylphenyl]butanamide
CID 165439706
N-[2-[[2-(4-chlorophenyl)acetyl]amino]phenyl]butanamide
CID 975522
5-[4-methoxy-3-(pentanoylamino)phenyl]furan-2-carboxylic acid
CID 91687999

Frequently Asked Questions

What is the IUPAC name of 5-[3-(butanoylamino)-2-methylphenyl]furan-2-carboxylic acid?
The IUPAC name of 5-[3-(butanoylamino)-2-methylphenyl]furan-2-carboxylic acid (CID 91687975) is 5-[3-(butanoylamino)-2-methylphenyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[3-(butanoylamino)-2-methylphenyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[3-(butanoylamino)-2-methylphenyl]furan-2-carboxylic acid is CCCC(=O)Nc1cccc(-c2ccc(C(=O)O)o2)c1C.
What is the InChIKey of 5-[3-(butanoylamino)-2-methylphenyl]furan-2-carboxylic acid?
The InChIKey is USTIKIZYSXSSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-3-5-15(18)17-12-7-4-6-11(10(12)2)13-8-9-14(21-13)16(19)20/h4,6-9H,3,5H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 5-[3-(butanoylamino)-2-methylphenyl]furan-2-carboxylic acid?
5-[3-(butanoylamino)-2-methylphenyl]furan-2-carboxylic acid has a molecular weight of 287.31 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(butanoylamino)-2-methylphenyl]furan-2-carboxylic acid is sourced from PubChem (CID 91687975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).