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

C26H26N2O5 — CID 1230927

IUPAC4-[[2-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoyl]amino]benzoic acid
SMILESCC(C)(C)c1ccc(OCC(=O)Nc2ccccc2C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C26H26N2O5/c1-26(2,3)18-10-14-20(15-11-18)33-16-23(29)28-22-7-5-4-6-21(22)24(30)27-19-12-8-17(9-13-19)25(31)32/h4-15H,16H2,1-3H3,(H,27,30)(H,28,29)(H,31,32)
InChIKeyKAPJTFPTGPEAIO-UHFFFAOYSA-N
MW446.50 g/mol
LogP4.95
Rot. Bonds7

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

4-[[2-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoyl]amino]benzoic acid (PubChem CID 1230927) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is 4-[[2-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoyl]amino]benzoic acid
PubChem CID1230927
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name4-[[2-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoyl]amino]benzoic acid
SMILESCC(C)(C)c1ccc(OCC(=O)Nc2ccccc2C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C26H26N2O5/c1-26(2,3)18-10-14-20(15-11-18)33-16-23(29)28-22-7-5-4-6-21(22)24(30)27-19-12-8-17(9-13-19)25(31)32/h4-15H,16H2,1-3H3,(H,27,30)(H,28,29)(H,31,32)
InChIKeyKAPJTFPTGPEAIO-UHFFFAOYSA-N
XLogP4.95
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[2-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoyl]amino]benzoic acid with MolForge

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Related Compounds

2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide
CID 5118088
4-[[2-[[2-(3-methoxyphenoxy)acetyl]amino]benzoyl]amino]benzoic acid
CID 2194345
4-[[2-[[2-(2,6-dimethylphenoxy)acetyl]amino]benzoyl]amino]benzoic acid
CID 1298155
4-tert-butyl-N-[4-[[[2-(4-phenylphenoxy)acetyl]amino]carbamoyl]phenyl]benzamide
CID 4513398
2-(4-tert-butylphenoxy)-N-phenylacetamide
CID 963342
3-[[2-[(2-phenoxyacetyl)amino]benzoyl]amino]benzoic acid
CID 1369639
4-[[2-(propanoylamino)benzoyl]amino]benzoic acid
CID 2232955
N-(4-anilinophenyl)-2-[[2-(4-ethylphenoxy)acetyl]amino]benzamide
CID 4942027
2-[[2-(4-tert-butylphenoxy)acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide
CID 17361130
N-(4-anilinophenyl)-2-[[2-(4-chlorophenoxy)acetyl]amino]benzamide
CID 4941967
4-[[2-[[2-(2,4,6-tribromophenoxy)acetyl]amino]benzoyl]amino]benzoic acid
CID 17296347
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-phenylbenzamide
CID 17350098

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoyl]amino]benzoic acid (CID 1230927) is 4-[[2-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoyl]amino]benzoic acid is CC(C)(C)c1ccc(OCC(=O)Nc2ccccc2C(=O)Nc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[2-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoyl]amino]benzoic acid?
The InChIKey is KAPJTFPTGPEAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-26(2,3)18-10-14-20(15-11-18)33-16-23(29)28-22-7-5-4-6-21(22)24(30)27-19-12-8-17(9-13-19)25(31)32/h4-15H,16H2,1-3H3,(H,27,30)(H,28,29)(H,31,32).
What are the key properties of 4-[[2-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoyl]amino]benzoic acid?
4-[[2-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoyl]amino]benzoic acid has a molecular weight of 446.50 g/mol, XLogP of 4.95, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoyl]amino]benzoic acid is sourced from PubChem (CID 1230927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).