3-[[4-[[3-(2-methylphenyl)phenyl]methoxy]benzoyl]amino]benzoic acid

C28H23NO4 — CID 164621897

IUPAC3-[[4-[[3-(2-methylphenyl)phenyl]methoxy]benzoyl]amino]benzoic acid
SMILESCc1ccccc1-c1cccc(COc2ccc(C(=O)Nc3cccc(C(=O)O)c3)cc2)c1
InChIInChI=1S/C28H23NO4/c1-19-6-2-3-11-26(19)22-8-4-7-20(16-22)18-33-25-14-12-21(13-15-25)27(30)29-24-10-5-9-23(17-24)28(31)32/h2-17H,18H2,1H3,(H,29,30)(H,31,32)
InChIKeyICGKNXUMRJTDRS-UHFFFAOYSA-N
MW437.50 g/mol
LogP6.19
Rot. Bonds7

About 3-[[4-[[3-(2-methylphenyl)phenyl]methoxy]benzoyl]amino]benzoic acid

3-[[4-[[3-(2-methylphenyl)phenyl]methoxy]benzoyl]amino]benzoic acid (PubChem CID 164621897) has the molecular formula C28H23NO4 and a molecular weight of 437.50 g/mol. Its IUPAC name is 3-[[4-[[3-(2-methylphenyl)phenyl]methoxy]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-[[3-(2-methylphenyl)phenyl]methoxy]benzoyl]amino]benzoic acid
PubChem CID164621897
Molecular FormulaC28H23NO4
Molecular Weight437.50 g/mol
Exact Mass437.16
IUPAC Name3-[[4-[[3-(2-methylphenyl)phenyl]methoxy]benzoyl]amino]benzoic acid
SMILESCc1ccccc1-c1cccc(COc2ccc(C(=O)Nc3cccc(C(=O)O)c3)cc2)c1
InChIInChI=1S/C28H23NO4/c1-19-6-2-3-11-26(19)22-8-4-7-20(16-22)18-33-25-14-12-21(13-15-25)27(30)29-24-10-5-9-23(17-24)28(31)32/h2-17H,18H2,1H3,(H,29,30)(H,31,32)
InChIKeyICGKNXUMRJTDRS-UHFFFAOYSA-N
XLogP6.19
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[3-(2-methylphenyl)phenyl]methoxy]benzoyl]amino]benzoic acid?
The IUPAC name of 3-[[4-[[3-(2-methylphenyl)phenyl]methoxy]benzoyl]amino]benzoic acid (CID 164621897) is 3-[[4-[[3-(2-methylphenyl)phenyl]methoxy]benzoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-[[3-(2-methylphenyl)phenyl]methoxy]benzoyl]amino]benzoic acid?
The canonical SMILES for 3-[[4-[[3-(2-methylphenyl)phenyl]methoxy]benzoyl]amino]benzoic acid is Cc1ccccc1-c1cccc(COc2ccc(C(=O)Nc3cccc(C(=O)O)c3)cc2)c1.
What is the InChIKey of 3-[[4-[[3-(2-methylphenyl)phenyl]methoxy]benzoyl]amino]benzoic acid?
The InChIKey is ICGKNXUMRJTDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO4/c1-19-6-2-3-11-26(19)22-8-4-7-20(16-22)18-33-25-14-12-21(13-15-25)27(30)29-24-10-5-9-23(17-24)28(31)32/h2-17H,18H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 3-[[4-[[3-(2-methylphenyl)phenyl]methoxy]benzoyl]amino]benzoic acid?
3-[[4-[[3-(2-methylphenyl)phenyl]methoxy]benzoyl]amino]benzoic acid has a molecular weight of 437.50 g/mol, XLogP of 6.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[3-(2-methylphenyl)phenyl]methoxy]benzoyl]amino]benzoic acid is sourced from PubChem (CID 164621897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).