4-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]benzoic acid

C25H24N2O4 — CID 1255603

IUPAC4-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]benzoic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H24N2O4/c1-25(2,3)18-12-8-16(9-13-18)22(28)27-21-7-5-4-6-20(21)23(29)26-19-14-10-17(11-15-19)24(30)31/h4-15H,1-3H3,(H,26,29)(H,27,28)(H,30,31)
InChIKeyJNIQPWWGQWIPLQ-UHFFFAOYSA-N
MW416.48 g/mol
LogP5.19
Rot. Bonds5

About 4-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]benzoic acid

4-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]benzoic acid (PubChem CID 1255603) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is 4-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]benzoic acid
PubChem CID1255603
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name4-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]benzoic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H24N2O4/c1-25(2,3)18-12-8-16(9-13-18)22(28)27-21-7-5-4-6-20(21)23(29)26-19-14-10-17(11-15-19)24(30)31/h4-15H,1-3H3,(H,26,29)(H,27,28)(H,30,31)
InChIKeyJNIQPWWGQWIPLQ-UHFFFAOYSA-N
XLogP5.19
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]benzoic acid (CID 1255603) is 4-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]benzoic acid is CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]benzoic acid?
The InChIKey is JNIQPWWGQWIPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-25(2,3)18-12-8-16(9-13-18)22(28)27-21-7-5-4-6-20(21)23(29)26-19-14-10-17(11-15-19)24(30)31/h4-15H,1-3H3,(H,26,29)(H,27,28)(H,30,31).
What are the key properties of 4-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]benzoic acid?
4-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]benzoic acid has a molecular weight of 416.48 g/mol, XLogP of 5.19, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-tert-butylbenzoyl)amino]benzoyl]amino]benzoic acid is sourced from PubChem (CID 1255603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).