5-[2-carboxy-3-(2-carboxy-5-chlorophenyl)-5-fluorophenyl]-2-(2-carboxy-4-chlorophenyl)-3-(2-carboxy-3-fluorophenyl)-4-chlorobenzoic acid

C35H17Cl3F2O10 — CID 54500141

IUPAC5-[2-carboxy-3-(2-carboxy-5-chlorophenyl)-5-fluorophenyl]-2-(2-carboxy-4-chlorophenyl)-3-(2-carboxy-3-fluorophenyl)-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)cc1-c1cc(F)cc(-c2cc(C(=O)O)c(-c3ccc(Cl)cc3C(=O)O)c(-c3cccc(F)c3C(=O)O)c2Cl)c1C(=O)O
InChIInChI=1S/C35H17Cl3F2O10/c36-13-5-7-17(31(41)42)19(8-13)20-10-15(39)11-21(27(20)34(47)48)22-12-24(33(45)46)26(16-6-4-14(37)9-23(16)32(43)44)29(30(22)38)18-2-1-3-25(40)28(18)35(49)50/h1-12H,(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKeyVOFQFFNHBWOWNC-UHFFFAOYSA-N
MW741.87 g/mol
LogP9.08
Rot. Bonds9

About 5-[2-carboxy-3-(2-carboxy-5-chlorophenyl)-5-fluorophenyl]-2-(2-carboxy-4-chlorophenyl)-3-(2-carboxy-3-fluorophenyl)-4-chlorobenzoic acid

5-[2-carboxy-3-(2-carboxy-5-chlorophenyl)-5-fluorophenyl]-2-(2-carboxy-4-chlorophenyl)-3-(2-carboxy-3-fluorophenyl)-4-chlorobenzoic acid (PubChem CID 54500141) has the molecular formula C35H17Cl3F2O10 and a molecular weight of 741.87 g/mol. Its IUPAC name is 5-[2-carboxy-3-(2-carboxy-5-chlorophenyl)-5-fluorophenyl]-2-(2-carboxy-4-chlorophenyl)-3-(2-carboxy-3-fluorophenyl)-4-chlorobenzoic acid.

Molecular Properties

Compound Name5-[2-carboxy-3-(2-carboxy-5-chlorophenyl)-5-fluorophenyl]-2-(2-carboxy-4-chlorophenyl)-3-(2-carboxy-3-fluorophenyl)-4-chlorobenzoic acid
PubChem CID54500141
Molecular FormulaC35H17Cl3F2O10
Molecular Weight741.87 g/mol
Exact Mass739.99
IUPAC Name5-[2-carboxy-3-(2-carboxy-5-chlorophenyl)-5-fluorophenyl]-2-(2-carboxy-4-chlorophenyl)-3-(2-carboxy-3-fluorophenyl)-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)cc1-c1cc(F)cc(-c2cc(C(=O)O)c(-c3ccc(Cl)cc3C(=O)O)c(-c3cccc(F)c3C(=O)O)c2Cl)c1C(=O)O
InChIInChI=1S/C35H17Cl3F2O10/c36-13-5-7-17(31(41)42)19(8-13)20-10-15(39)11-21(27(20)34(47)48)22-12-24(33(45)46)26(16-6-4-14(37)9-23(16)32(43)44)29(30(22)38)18-2-1-3-25(40)28(18)35(49)50/h1-12H,(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKeyVOFQFFNHBWOWNC-UHFFFAOYSA-N
XLogP9.08
TPSA186.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.87
LogP ≤ 59.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-carboxy-3-(2-carboxy-5-chlorophenyl)-5-fluorophenyl]-2-(2-carboxy-4-chlorophenyl)-3-(2-carboxy-3-fluorophenyl)-4-chlorobenzoic acid?
The IUPAC name of 5-[2-carboxy-3-(2-carboxy-5-chlorophenyl)-5-fluorophenyl]-2-(2-carboxy-4-chlorophenyl)-3-(2-carboxy-3-fluorophenyl)-4-chlorobenzoic acid (CID 54500141) is 5-[2-carboxy-3-(2-carboxy-5-chlorophenyl)-5-fluorophenyl]-2-(2-carboxy-4-chlorophenyl)-3-(2-carboxy-3-fluorophenyl)-4-chlorobenzoic acid.
What is the SMILES notation for 5-[2-carboxy-3-(2-carboxy-5-chlorophenyl)-5-fluorophenyl]-2-(2-carboxy-4-chlorophenyl)-3-(2-carboxy-3-fluorophenyl)-4-chlorobenzoic acid?
The canonical SMILES for 5-[2-carboxy-3-(2-carboxy-5-chlorophenyl)-5-fluorophenyl]-2-(2-carboxy-4-chlorophenyl)-3-(2-carboxy-3-fluorophenyl)-4-chlorobenzoic acid is O=C(O)c1ccc(Cl)cc1-c1cc(F)cc(-c2cc(C(=O)O)c(-c3ccc(Cl)cc3C(=O)O)c(-c3cccc(F)c3C(=O)O)c2Cl)c1C(=O)O.
What is the InChIKey of 5-[2-carboxy-3-(2-carboxy-5-chlorophenyl)-5-fluorophenyl]-2-(2-carboxy-4-chlorophenyl)-3-(2-carboxy-3-fluorophenyl)-4-chlorobenzoic acid?
The InChIKey is VOFQFFNHBWOWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H17Cl3F2O10/c36-13-5-7-17(31(41)42)19(8-13)20-10-15(39)11-21(27(20)34(47)48)22-12-24(33(45)46)26(16-6-4-14(37)9-23(16)32(43)44)29(30(22)38)18-2-1-3-25(40)28(18)35(49)50/h1-12H,(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50).
What are the key properties of 5-[2-carboxy-3-(2-carboxy-5-chlorophenyl)-5-fluorophenyl]-2-(2-carboxy-4-chlorophenyl)-3-(2-carboxy-3-fluorophenyl)-4-chlorobenzoic acid?
5-[2-carboxy-3-(2-carboxy-5-chlorophenyl)-5-fluorophenyl]-2-(2-carboxy-4-chlorophenyl)-3-(2-carboxy-3-fluorophenyl)-4-chlorobenzoic acid has a molecular weight of 741.87 g/mol, XLogP of 9.08, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-carboxy-3-(2-carboxy-5-chlorophenyl)-5-fluorophenyl]-2-(2-carboxy-4-chlorophenyl)-3-(2-carboxy-3-fluorophenyl)-4-chlorobenzoic acid is sourced from PubChem (CID 54500141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).