4-(4,5-dicarboxy-2-fluorobenzoyl)-5-fluorophthalic acid

C17H8F2O9 — CID 67941508

IUPAC4-(4,5-dicarboxy-2-fluorobenzoyl)-5-fluorophthalic acid
SMILESO=C(c1cc(C(=O)O)c(C(=O)O)cc1F)c1cc(C(=O)O)c(C(=O)O)cc1F
InChIInChI=1S/C17H8F2O9/c18-11-3-7(16(25)26)5(14(21)22)1-9(11)13(20)10-2-6(15(23)24)8(17(27)28)4-12(10)19/h1-4H,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyAIDWYBQQFSBWNS-UHFFFAOYSA-N
MW394.24 g/mol
LogP1.99
Rot. Bonds6

About 4-(4,5-dicarboxy-2-fluorobenzoyl)-5-fluorophthalic acid

4-(4,5-dicarboxy-2-fluorobenzoyl)-5-fluorophthalic acid (PubChem CID 67941508) has the molecular formula C17H8F2O9 and a molecular weight of 394.24 g/mol. Its IUPAC name is 4-(4,5-dicarboxy-2-fluorobenzoyl)-5-fluorophthalic acid.

Molecular Properties

Compound Name4-(4,5-dicarboxy-2-fluorobenzoyl)-5-fluorophthalic acid
PubChem CID67941508
Molecular FormulaC17H8F2O9
Molecular Weight394.24 g/mol
Exact Mass394.01
IUPAC Name4-(4,5-dicarboxy-2-fluorobenzoyl)-5-fluorophthalic acid
SMILESO=C(c1cc(C(=O)O)c(C(=O)O)cc1F)c1cc(C(=O)O)c(C(=O)O)cc1F
InChIInChI=1S/C17H8F2O9/c18-11-3-7(16(25)26)5(14(21)22)1-9(11)13(20)10-2-6(15(23)24)8(17(27)28)4-12(10)19/h1-4H,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyAIDWYBQQFSBWNS-UHFFFAOYSA-N
XLogP1.99
TPSA166.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.24
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-fluorobenzene-1,2,4-tricarboxylic acid
CID 139956779
benzene-1,2,4,5-tetracarboxylic acid;lanthanum
CID 157172767
(2-fluorophenyl)-(2,4,5-trifluorophenyl)methanone
CID 103301189
benzene-1,2,4,5-tetracarboxylic acid;ethene
CID 69404870
potassium;benzene-1,2,4,5-tetracarboxylic acid;hydride
CID 174674645
2,3,4,5-tetrafluorobenzoic acid;tetrahydrofluoride
CID 175062708
4,5-difluoro-2-hydroxybenzoic acid
CID 12040832
bis[4-(dimethylamino)-2,5-difluorophenyl]methanone
CID 56956390
4-[(4-carboxy-3-fluorophenyl)disulfanyl]-2-fluorobenzoic acid
CID 11221543
(2-chloro-4,5-difluorophenyl)-(4-chloro-2,5-difluorophenyl)methanone
CID 107475698
4,5-difluoro-2-iodobenzoic acid
CID 14997472
2-(5-fluoro-2,4-dihydroxy-3-methylbenzoyl)benzoic acid
CID 22223346

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dicarboxy-2-fluorobenzoyl)-5-fluorophthalic acid?
The IUPAC name of 4-(4,5-dicarboxy-2-fluorobenzoyl)-5-fluorophthalic acid (CID 67941508) is 4-(4,5-dicarboxy-2-fluorobenzoyl)-5-fluorophthalic acid.
What is the SMILES notation for 4-(4,5-dicarboxy-2-fluorobenzoyl)-5-fluorophthalic acid?
The canonical SMILES for 4-(4,5-dicarboxy-2-fluorobenzoyl)-5-fluorophthalic acid is O=C(c1cc(C(=O)O)c(C(=O)O)cc1F)c1cc(C(=O)O)c(C(=O)O)cc1F.
What is the InChIKey of 4-(4,5-dicarboxy-2-fluorobenzoyl)-5-fluorophthalic acid?
The InChIKey is AIDWYBQQFSBWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F2O9/c18-11-3-7(16(25)26)5(14(21)22)1-9(11)13(20)10-2-6(15(23)24)8(17(27)28)4-12(10)19/h1-4H,(H,21,22)(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 4-(4,5-dicarboxy-2-fluorobenzoyl)-5-fluorophthalic acid?
4-(4,5-dicarboxy-2-fluorobenzoyl)-5-fluorophthalic acid has a molecular weight of 394.24 g/mol, XLogP of 1.99, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dicarboxy-2-fluorobenzoyl)-5-fluorophthalic acid is sourced from PubChem (CID 67941508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).