5-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]furan-2-carboxylic acid

C21H19NO4 — CID 91688533

IUPAC5-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]furan-2-carboxylic acid
SMILESCC(C)c1ccc(C(=O)Nc2ccc(-c3ccc(C(=O)O)o3)cc2)cc1
InChIInChI=1S/C21H19NO4/c1-13(2)14-3-5-16(6-4-14)20(23)22-17-9-7-15(8-10-17)18-11-12-19(26-18)21(24)25/h3-13H,1-2H3,(H,22,23)(H,24,25)
InChIKeyLDEROBMEYAJRFU-UHFFFAOYSA-N
MW349.39 g/mol
LogP5.02
Rot. Bonds5

About 5-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]furan-2-carboxylic acid

5-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]furan-2-carboxylic acid (PubChem CID 91688533) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is 5-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]furan-2-carboxylic acid
PubChem CID91688533
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name5-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]furan-2-carboxylic acid
SMILESCC(C)c1ccc(C(=O)Nc2ccc(-c3ccc(C(=O)O)o3)cc2)cc1
InChIInChI=1S/C21H19NO4/c1-13(2)14-3-5-16(6-4-14)20(23)22-17-9-7-15(8-10-17)18-11-12-19(26-18)21(24)25/h3-13H,1-2H3,(H,22,23)(H,24,25)
InChIKeyLDEROBMEYAJRFU-UHFFFAOYSA-N
XLogP5.02
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.39
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-bromo-4-[(4-propan-2-ylbenzoyl)amino]phenyl]furan-2-carboxylic acid
CID 91688551
4-propan-2-yl-N-(4-propan-2-ylphenyl)benzamide
CID 1406437
5-[4-[[4-(cyclopropanecarbonylamino)benzoyl]amino]phenyl]furan-2-carboxylic acid
CID 69466458
5-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]furan-2-carboxylic acid
CID 23967867
5-(3,4-dimethylphenyl)-N-(4-propan-2-ylphenyl)furan-2-carboxamide
CID 4537752
methyl 5-[4-[(4-phenylphenyl)carbamoyl]phenyl]furan-2-carboxylate
CID 175731652
5-[4-[(4-tert-butylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid
CID 91688383
5-[4-[(4-acetamidophenyl)carbamoylamino]phenyl]furan-2-carboxylic acid
CID 68831033
N-(3,5-dimethoxyphenyl)-5-(4-propan-2-ylphenyl)furan-2-carboxamide
CID 177358680
methyl 5-(4-propan-2-ylphenyl)furan-2-carboxylate
CID 20750206
3-[4-[(4-propan-2-ylphenyl)carbamoyl]phenyl]propanoic acid
CID 28760251
5-[4-(benzoylcarbamothioylamino)phenyl]furan-2-carboxylic acid
CID 91688386

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]furan-2-carboxylic acid?
The IUPAC name of 5-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]furan-2-carboxylic acid (CID 91688533) is 5-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]furan-2-carboxylic acid is CC(C)c1ccc(C(=O)Nc2ccc(-c3ccc(C(=O)O)o3)cc2)cc1.
What is the InChIKey of 5-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]furan-2-carboxylic acid?
The InChIKey is LDEROBMEYAJRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c1-13(2)14-3-5-16(6-4-14)20(23)22-17-9-7-15(8-10-17)18-11-12-19(26-18)21(24)25/h3-13H,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 5-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]furan-2-carboxylic acid?
5-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]furan-2-carboxylic acid has a molecular weight of 349.39 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]furan-2-carboxylic acid is sourced from PubChem (CID 91688533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).