3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]benzoic acid

C17H19NO4 — CID 778319

IUPAC3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]benzoic acid
SMILESCc1oc(C(C)(C)C)cc1C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H19NO4/c1-10-13(9-14(22-10)17(2,3)4)15(19)18-12-7-5-6-11(8-12)16(20)21/h5-9H,1-4H3,(H,18,19)(H,20,21)
InChIKeySDBCNNUYXGKSMG-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.84
Rot. Bonds3

About 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]benzoic acid

3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]benzoic acid (PubChem CID 778319) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]benzoic acid
PubChem CID778319
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]benzoic acid
SMILESCc1oc(C(C)(C)C)cc1C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H19NO4/c1-10-13(9-14(22-10)17(2,3)4)15(19)18-12-7-5-6-11(8-12)16(20)21/h5-9H,1-4H3,(H,18,19)(H,20,21)
InChIKeySDBCNNUYXGKSMG-UHFFFAOYSA-N
XLogP3.84
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Methfuroxam
CID 34313
2,5-Dimethyl-3-furancarboxanilide
CID 34281
3-{3-[(2-Methyl-5-phenyl-3-furoyl)amino]phenyl}acrylic acid
CID 673109
3-(5-ethylfuran-2-yl)-N-(4-ethylphenyl)propanamide
CID 942220
N-[4-(benzyloxy)phenyl]-2,5-dimethyl-3-furamide
CID 1247120
N-(2,5-dimethylphenyl)-3-(5-methylfuran-2-yl)propanamide
CID 2865500
N-(4-ethylphenyl)-3-(5-methylfuran-2-yl)propanamide
CID 2952210
{4-[3-(5-Methyl-furan-2-yl)-propionylamino]-phenyl}-acetic acid
CID 2988586
2-(3-(5-Methylfuran-2-yl)propanamido)benzoic acid
CID 4739233
N-(3,5-dimethylphenyl)-3-(5-methylfuran-2-yl)propanamide
CID 6489243
4-[(2-Methyl-4,5,6,7-tetrahydro-benzofuran-3-carbonyl)-amino]-benzoic acid
CID 596160
4-[(5-Methyl-2-phenyl-furan-3-carbonyl)-amino]-benzoic acid
CID 603778

Frequently Asked Questions

What is the IUPAC name of 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]benzoic acid?
The IUPAC name of 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]benzoic acid (CID 778319) is 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]benzoic acid is Cc1oc(C(C)(C)C)cc1C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]benzoic acid?
The InChIKey is SDBCNNUYXGKSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-10-13(9-14(22-10)17(2,3)4)15(19)18-12-7-5-6-11(8-12)16(20)21/h5-9H,1-4H3,(H,18,19)(H,20,21).
What are the key properties of 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]benzoic acid?
3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]benzoic acid has a molecular weight of 301.34 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-tert-butyl-2-methylfuran-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 778319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).