2-[(5-tert-butylfuran-2-carbonyl)amino]benzoic acid

C16H17NO4 — CID 778066

IUPAC2-[(5-tert-butylfuran-2-carbonyl)amino]benzoic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)O)o1
InChIInChI=1S/C16H17NO4/c1-16(2,3)13-9-8-12(21-13)14(18)17-11-7-5-4-6-10(11)15(19)20/h4-9H,1-3H3,(H,17,18)(H,19,20)
InChIKeyDUCSZMIJGJYKKG-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.53
Rot. Bonds3

About 2-[(5-tert-butylfuran-2-carbonyl)amino]benzoic acid

2-[(5-tert-butylfuran-2-carbonyl)amino]benzoic acid (PubChem CID 778066) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 2-[(5-tert-butylfuran-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(5-tert-butylfuran-2-carbonyl)amino]benzoic acid
PubChem CID778066
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name2-[(5-tert-butylfuran-2-carbonyl)amino]benzoic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)O)o1
InChIInChI=1S/C16H17NO4/c1-16(2,3)13-9-8-12(21-13)14(18)17-11-7-5-4-6-10(11)15(19)20/h4-9H,1-3H3,(H,17,18)(H,19,20)
InChIKeyDUCSZMIJGJYKKG-UHFFFAOYSA-N
XLogP3.53
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_acid_I(1)', 'substructure': 'N/A'}

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Related Compounds

[4-[(5-tert-butylfuran-2-carbonyl)amino]phenyl]carbamic acid
CID 18543003
5-tert-butyl-N-methylfuran-2-carboxamide
CID 59304326
2-methyl-3-[(5-methylfuran-2-carbonyl)amino]benzoic acid
CID 60748960
N-[2-[bis(5-tert-butylfuran-2-yl)methyl]phenyl]benzamide
CID 53309820
2-[[2-(methylamino)benzoyl]amino]benzoic acid
CID 12819847
2-[(2-acetylbenzoyl)amino]benzoic acid
CID 71162267
2-[[2-(ethylamino)benzoyl]amino]benzoic acid
CID 14221255
CID 170843062
CID 170843062
ethane;2-[(4-hydroxybenzoyl)amino]benzoic acid
CID 143368686
2-[(2,6-dimethylbenzoyl)amino]benzoic acid
CID 107999955
methyl 2-[(5-bromofuran-2-carbonyl)amino]benzoate
CID 728836
2-[[2-[(2-phenylacetyl)amino]benzoyl]amino]benzoic acid
CID 54761803

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butylfuran-2-carbonyl)amino]benzoic acid?
The IUPAC name of 2-[(5-tert-butylfuran-2-carbonyl)amino]benzoic acid (CID 778066) is 2-[(5-tert-butylfuran-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-[(5-tert-butylfuran-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-[(5-tert-butylfuran-2-carbonyl)amino]benzoic acid is CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)O)o1.
What is the InChIKey of 2-[(5-tert-butylfuran-2-carbonyl)amino]benzoic acid?
The InChIKey is DUCSZMIJGJYKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-16(2,3)13-9-8-12(21-13)14(18)17-11-7-5-4-6-10(11)15(19)20/h4-9H,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(5-tert-butylfuran-2-carbonyl)amino]benzoic acid?
2-[(5-tert-butylfuran-2-carbonyl)amino]benzoic acid has a molecular weight of 287.31 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butylfuran-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 778066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).