3-[(4-fluorophenyl)methyl]-4-[[3-[(4-fluorophenyl)methyl]benzoyl]amino]benzoic acid

C28H21F2NO3 — CID 11683958

IUPAC3-[(4-fluorophenyl)methyl]-4-[[3-[(4-fluorophenyl)methyl]benzoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cccc(Cc3ccc(F)cc3)c2)c(Cc2ccc(F)cc2)c1
InChIInChI=1S/C28H21F2NO3/c29-24-9-4-18(5-10-24)14-20-2-1-3-21(16-20)27(32)31-26-13-8-22(28(33)34)17-23(26)15-19-6-11-25(30)12-7-19/h1-13,16-17H,14-15H2,(H,31,32)(H,33,34)
InChIKeyBZYQSZUBXSXOIL-UHFFFAOYSA-N
MW457.48 g/mol
LogP6.10
Rot. Bonds7

About 3-[(4-fluorophenyl)methyl]-4-[[3-[(4-fluorophenyl)methyl]benzoyl]amino]benzoic acid

3-[(4-fluorophenyl)methyl]-4-[[3-[(4-fluorophenyl)methyl]benzoyl]amino]benzoic acid (PubChem CID 11683958) has the molecular formula C28H21F2NO3 and a molecular weight of 457.48 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-4-[[3-[(4-fluorophenyl)methyl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-4-[[3-[(4-fluorophenyl)methyl]benzoyl]amino]benzoic acid
PubChem CID11683958
Molecular FormulaC28H21F2NO3
Molecular Weight457.48 g/mol
Exact Mass457.15
IUPAC Name3-[(4-fluorophenyl)methyl]-4-[[3-[(4-fluorophenyl)methyl]benzoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cccc(Cc3ccc(F)cc3)c2)c(Cc2ccc(F)cc2)c1
InChIInChI=1S/C28H21F2NO3/c29-24-9-4-18(5-10-24)14-20-2-1-3-21(16-20)27(32)31-26-13-8-22(28(33)34)17-23(26)15-19-6-11-25(30)12-7-19/h1-13,16-17H,14-15H2,(H,31,32)(H,33,34)
InChIKeyBZYQSZUBXSXOIL-UHFFFAOYSA-N
XLogP6.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.48
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-4-[[3-[(4-fluorophenyl)methyl]benzoyl]amino]benzoic acid?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-4-[[3-[(4-fluorophenyl)methyl]benzoyl]amino]benzoic acid (CID 11683958) is 3-[(4-fluorophenyl)methyl]-4-[[3-[(4-fluorophenyl)methyl]benzoyl]amino]benzoic acid.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-4-[[3-[(4-fluorophenyl)methyl]benzoyl]amino]benzoic acid?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-4-[[3-[(4-fluorophenyl)methyl]benzoyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)c2cccc(Cc3ccc(F)cc3)c2)c(Cc2ccc(F)cc2)c1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-4-[[3-[(4-fluorophenyl)methyl]benzoyl]amino]benzoic acid?
The InChIKey is BZYQSZUBXSXOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F2NO3/c29-24-9-4-18(5-10-24)14-20-2-1-3-21(16-20)27(32)31-26-13-8-22(28(33)34)17-23(26)15-19-6-11-25(30)12-7-19/h1-13,16-17H,14-15H2,(H,31,32)(H,33,34).
What are the key properties of 3-[(4-fluorophenyl)methyl]-4-[[3-[(4-fluorophenyl)methyl]benzoyl]amino]benzoic acid?
3-[(4-fluorophenyl)methyl]-4-[[3-[(4-fluorophenyl)methyl]benzoyl]amino]benzoic acid has a molecular weight of 457.48 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-4-[[3-[(4-fluorophenyl)methyl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 11683958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).