4-[2-[[2-(4-fluorobenzoyl)benzoyl]amino]phenoxy]phthalic acid

C28H18FNO7 — CID 18506157

IUPAC4-[2-[[2-(4-fluorobenzoyl)benzoyl]amino]phenoxy]phthalic acid
SMILESO=C(O)c1ccc(Oc2ccccc2NC(=O)c2ccccc2C(=O)c2ccc(F)cc2)cc1C(=O)O
InChIInChI=1S/C28H18FNO7/c29-17-11-9-16(10-12-17)25(31)19-5-1-2-6-20(19)26(32)30-23-7-3-4-8-24(23)37-18-13-14-21(27(33)34)22(15-18)28(35)36/h1-15H,(H,30,32)(H,33,34)(H,35,36)
InChIKeyCIJUIPYHIOLCHI-UHFFFAOYSA-N
MW499.45 g/mol
LogP5.50
Rot. Bonds8

About 4-[2-[[2-(4-fluorobenzoyl)benzoyl]amino]phenoxy]phthalic acid

4-[2-[[2-(4-fluorobenzoyl)benzoyl]amino]phenoxy]phthalic acid (PubChem CID 18506157) has the molecular formula C28H18FNO7 and a molecular weight of 499.45 g/mol. Its IUPAC name is 4-[2-[[2-(4-fluorobenzoyl)benzoyl]amino]phenoxy]phthalic acid.

Molecular Properties

Compound Name4-[2-[[2-(4-fluorobenzoyl)benzoyl]amino]phenoxy]phthalic acid
PubChem CID18506157
Molecular FormulaC28H18FNO7
Molecular Weight499.45 g/mol
Exact Mass499.11
IUPAC Name4-[2-[[2-(4-fluorobenzoyl)benzoyl]amino]phenoxy]phthalic acid
SMILESO=C(O)c1ccc(Oc2ccccc2NC(=O)c2ccccc2C(=O)c2ccc(F)cc2)cc1C(=O)O
InChIInChI=1S/C28H18FNO7/c29-17-11-9-16(10-12-17)25(31)19-5-1-2-6-20(19)26(32)30-23-7-3-4-8-24(23)37-18-13-14-21(27(33)34)22(15-18)28(35)36/h1-15H,(H,30,32)(H,33,34)(H,35,36)
InChIKeyCIJUIPYHIOLCHI-UHFFFAOYSA-N
XLogP5.50
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.45
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(4-fluorobenzoyl)benzoyl]amino]phenoxy]phthalic acid?
The IUPAC name of 4-[2-[[2-(4-fluorobenzoyl)benzoyl]amino]phenoxy]phthalic acid (CID 18506157) is 4-[2-[[2-(4-fluorobenzoyl)benzoyl]amino]phenoxy]phthalic acid.
What is the SMILES notation for 4-[2-[[2-(4-fluorobenzoyl)benzoyl]amino]phenoxy]phthalic acid?
The canonical SMILES for 4-[2-[[2-(4-fluorobenzoyl)benzoyl]amino]phenoxy]phthalic acid is O=C(O)c1ccc(Oc2ccccc2NC(=O)c2ccccc2C(=O)c2ccc(F)cc2)cc1C(=O)O.
What is the InChIKey of 4-[2-[[2-(4-fluorobenzoyl)benzoyl]amino]phenoxy]phthalic acid?
The InChIKey is CIJUIPYHIOLCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18FNO7/c29-17-11-9-16(10-12-17)25(31)19-5-1-2-6-20(19)26(32)30-23-7-3-4-8-24(23)37-18-13-14-21(27(33)34)22(15-18)28(35)36/h1-15H,(H,30,32)(H,33,34)(H,35,36).
What are the key properties of 4-[2-[[2-(4-fluorobenzoyl)benzoyl]amino]phenoxy]phthalic acid?
4-[2-[[2-(4-fluorobenzoyl)benzoyl]amino]phenoxy]phthalic acid has a molecular weight of 499.45 g/mol, XLogP of 5.50, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(4-fluorobenzoyl)benzoyl]amino]phenoxy]phthalic acid is sourced from PubChem (CID 18506157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).