2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(furan-2-yl)benzoic acid

C22H20ClNO4 — CID 72710540

IUPAC2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(furan-2-yl)benzoic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2cc(Cl)c(-c3ccco3)cc2C(=O)O)cc1
InChIInChI=1S/C22H20ClNO4/c1-22(2,3)14-8-6-13(7-9-14)20(25)24-18-12-17(23)15(11-16(18)21(26)27)19-5-4-10-28-19/h4-12H,1-3H3,(H,24,25)(H,26,27)
InChIKeySWEWBXPEXGPXDZ-UHFFFAOYSA-N
MW397.86 g/mol
LogP5.85
Rot. Bonds4

About 2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(furan-2-yl)benzoic acid

2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(furan-2-yl)benzoic acid (PubChem CID 72710540) has the molecular formula C22H20ClNO4 and a molecular weight of 397.86 g/mol. Its IUPAC name is 2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(furan-2-yl)benzoic acid.

Molecular Properties

Compound Name2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(furan-2-yl)benzoic acid
PubChem CID72710540
Molecular FormulaC22H20ClNO4
Molecular Weight397.86 g/mol
Exact Mass397.11
IUPAC Name2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(furan-2-yl)benzoic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2cc(Cl)c(-c3ccco3)cc2C(=O)O)cc1
InChIInChI=1S/C22H20ClNO4/c1-22(2,3)14-8-6-13(7-9-14)20(25)24-18-12-17(23)15(11-16(18)21(26)27)19-5-4-10-28-19/h4-12H,1-3H3,(H,24,25)(H,26,27)
InChIKeySWEWBXPEXGPXDZ-UHFFFAOYSA-N
XLogP5.85
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.86
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(4-fluorophenyl)benzoic acid
CID 71306385
2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-pyridin-3-ylbenzoic acid
CID 71307927
2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzoic acid
CID 72710547
4-chloro-2-[(4-methoxybenzoyl)amino]-5-methylbenzoic acid
CID 46916164
3-[(4-methylbenzoyl)amino]naphthalene-2-carboxylic acid
CID 16773490
4-tert-butyl-N-(2,4-dichlorophenyl)benzamide
CID 773784
4-chloro-3-(furan-2-yl)-N-propan-2-ylbenzamide
CID 168525765
5-[3-[(4-tert-butylbenzoyl)amino]-4-chlorophenyl]furan-2-carboxylic acid
CID 91688516
2-[(2,4-dichlorobenzoyl)amino]-5-(furan-2-yl)benzoic acid
CID 10270857
5-[(4-tert-butylbenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 17361859
N-(2-amino-5-chloro-4-methylphenyl)-4-tert-butylbenzamide
CID 91687297
5-chloro-2-(furan-2-carbonylamino)benzoic acid
CID 16777457

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(furan-2-yl)benzoic acid?
The IUPAC name of 2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(furan-2-yl)benzoic acid (CID 72710540) is 2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(furan-2-yl)benzoic acid.
What is the SMILES notation for 2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(furan-2-yl)benzoic acid?
The canonical SMILES for 2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(furan-2-yl)benzoic acid is CC(C)(C)c1ccc(C(=O)Nc2cc(Cl)c(-c3ccco3)cc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(furan-2-yl)benzoic acid?
The InChIKey is SWEWBXPEXGPXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO4/c1-22(2,3)14-8-6-13(7-9-14)20(25)24-18-12-17(23)15(11-16(18)21(26)27)19-5-4-10-28-19/h4-12H,1-3H3,(H,24,25)(H,26,27).
What are the key properties of 2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(furan-2-yl)benzoic acid?
2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(furan-2-yl)benzoic acid has a molecular weight of 397.86 g/mol, XLogP of 5.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(furan-2-yl)benzoic acid is sourced from PubChem (CID 72710540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).