4-[[3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoyl]amino]benzoic acid

C25H24N2O5 — CID 17296397

IUPAC4-[[3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoyl]amino]benzoic acid
SMILESCC(C)c1ccc(OCC(=O)Nc2cccc(C(=O)Nc3ccc(C(=O)O)cc3)c2)cc1
InChIInChI=1S/C25H24N2O5/c1-16(2)17-8-12-22(13-9-17)32-15-23(28)26-21-5-3-4-19(14-21)24(29)27-20-10-6-18(7-11-20)25(30)31/h3-14,16H,15H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)
InChIKeyZSGMILQZVFVIOC-UHFFFAOYSA-N
MW432.48 g/mol
LogP4.78
Rot. Bonds8

About 4-[[3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoyl]amino]benzoic acid

4-[[3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoyl]amino]benzoic acid (PubChem CID 17296397) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is 4-[[3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoyl]amino]benzoic acid
PubChem CID17296397
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC Name4-[[3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoyl]amino]benzoic acid
SMILESCC(C)c1ccc(OCC(=O)Nc2cccc(C(=O)Nc3ccc(C(=O)O)cc3)c2)cc1
InChIInChI=1S/C25H24N2O5/c1-16(2)17-8-12-22(13-9-17)32-15-23(28)26-21-5-3-4-19(14-21)24(29)27-20-10-6-18(7-11-20)25(30)31/h3-14,16H,15H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)
InChIKeyZSGMILQZVFVIOC-UHFFFAOYSA-N
XLogP4.78
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoyl]amino]benzoic acid?
The IUPAC name of 4-[[3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoyl]amino]benzoic acid (CID 17296397) is 4-[[3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoyl]amino]benzoic acid?
The canonical SMILES for 4-[[3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoyl]amino]benzoic acid is CC(C)c1ccc(OCC(=O)Nc2cccc(C(=O)Nc3ccc(C(=O)O)cc3)c2)cc1.
What is the InChIKey of 4-[[3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoyl]amino]benzoic acid?
The InChIKey is ZSGMILQZVFVIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5/c1-16(2)17-8-12-22(13-9-17)32-15-23(28)26-21-5-3-4-19(14-21)24(29)27-20-10-6-18(7-11-20)25(30)31/h3-14,16H,15H2,1-2H3,(H,26,28)(H,27,29)(H,30,31).
What are the key properties of 4-[[3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoyl]amino]benzoic acid?
4-[[3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoyl]amino]benzoic acid has a molecular weight of 432.48 g/mol, XLogP of 4.78, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoyl]amino]benzoic acid is sourced from PubChem (CID 17296397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).