3-[(5-ethyl-4-methylfuran-2-carbonyl)amino]-4-methylbenzoic acid

C16H17NO4 — CID 120522327

IUPAC3-[(5-ethyl-4-methylfuran-2-carbonyl)amino]-4-methylbenzoic acid
SMILESCCc1oc(C(=O)Nc2cc(C(=O)O)ccc2C)cc1C
InChIInChI=1S/C16H17NO4/c1-4-13-10(3)7-14(21-13)15(18)17-12-8-11(16(19)20)6-5-9(12)2/h5-8H,4H2,1-3H3,(H,17,18)(H,19,20)
InChIKeySMXHJDFGQWRKQK-UHFFFAOYSA-N
MW287.32 g/mol
LogP3.41
Rot. Bonds4

About 3-[(5-ethyl-4-methylfuran-2-carbonyl)amino]-4-methylbenzoic acid

3-[(5-ethyl-4-methylfuran-2-carbonyl)amino]-4-methylbenzoic acid (PubChem CID 120522327) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-[(5-ethyl-4-methylfuran-2-carbonyl)amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(5-ethyl-4-methylfuran-2-carbonyl)amino]-4-methylbenzoic acid
PubChem CID120522327
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name3-[(5-ethyl-4-methylfuran-2-carbonyl)amino]-4-methylbenzoic acid
SMILESCCc1oc(C(=O)Nc2cc(C(=O)O)ccc2C)cc1C
InChIInChI=1S/C16H17NO4/c1-4-13-10(3)7-14(21-13)15(18)17-12-8-11(16(19)20)6-5-9(12)2/h5-8H,4H2,1-3H3,(H,17,18)(H,19,20)
InChIKeySMXHJDFGQWRKQK-UHFFFAOYSA-N
XLogP3.41
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[(5-ethyl-4-methylfuran-2-carbonyl)amino]ethyl]benzoic acid
CID 120512985
3-[[4-[(5-ethyl-4-methylfuran-2-carbonyl)amino]benzoyl]amino]propanoic acid
CID 120523094
4-methyl-3-[(3-methyl-1,2-oxazole-5-carbonyl)amino]benzoic acid
CID 28778001
4-methyl-3-[(4-oxochromene-2-carbonyl)amino]benzoic acid
CID 3400786
4-methyl-3-(propanoylamino)benzoic acid
CID 888092
3-[[4-(bromomethyl)benzoyl]amino]-4-methylbenzoic acid
CID 102851169
3-[(5-ethyl-4-methylfuran-2-carbonyl)amino]-5-methylsulfonylbenzoic acid
CID 120529439
4-[(5-ethylfuran-2-carbonyl)amino]-3-methylbenzoic acid
CID 43351217
3-[(2-acetamido-5-ethylthiophene-3-carbonyl)amino]-4-methylbenzoic acid
CID 39164483
N,5-diethyl-4-methylfuran-2-carboxamide
CID 130645001
5-[(2,4-dimethylphenyl)carbamoyl]-2-ethylfuran-3-carboxylic acid
CID 120820558
3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]-4-methylbenzoic acid
CID 84554573

Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethyl-4-methylfuran-2-carbonyl)amino]-4-methylbenzoic acid?
The IUPAC name of 3-[(5-ethyl-4-methylfuran-2-carbonyl)amino]-4-methylbenzoic acid (CID 120522327) is 3-[(5-ethyl-4-methylfuran-2-carbonyl)amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(5-ethyl-4-methylfuran-2-carbonyl)amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[(5-ethyl-4-methylfuran-2-carbonyl)amino]-4-methylbenzoic acid is CCc1oc(C(=O)Nc2cc(C(=O)O)ccc2C)cc1C.
What is the InChIKey of 3-[(5-ethyl-4-methylfuran-2-carbonyl)amino]-4-methylbenzoic acid?
The InChIKey is SMXHJDFGQWRKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-4-13-10(3)7-14(21-13)15(18)17-12-8-11(16(19)20)6-5-9(12)2/h5-8H,4H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 3-[(5-ethyl-4-methylfuran-2-carbonyl)amino]-4-methylbenzoic acid?
3-[(5-ethyl-4-methylfuran-2-carbonyl)amino]-4-methylbenzoic acid has a molecular weight of 287.32 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethyl-4-methylfuran-2-carbonyl)amino]-4-methylbenzoic acid is sourced from PubChem (CID 120522327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).