2-(4-chloroanilino)-5-[4-(4-chloroanilino)-3-fluorophenoxy]benzoic acid

C25H17Cl2FN2O3 — CID 44514188

IUPAC2-(4-chloroanilino)-5-[4-(4-chloroanilino)-3-fluorophenoxy]benzoic acid
SMILESO=C(O)c1cc(Oc2ccc(Nc3ccc(Cl)cc3)c(F)c2)ccc1Nc1ccc(Cl)cc1
InChIInChI=1S/C25H17Cl2FN2O3/c26-15-1-5-17(6-2-15)29-23-11-9-19(13-21(23)25(31)32)33-20-10-12-24(22(28)14-20)30-18-7-3-16(27)4-8-18/h1-14,29-30H,(H,31,32)
InChIKeyXXDBPNRIAXUPGL-UHFFFAOYSA-N
MW483.33 g/mol
LogP8.11
Rot. Bonds7

About 2-(4-chloroanilino)-5-[4-(4-chloroanilino)-3-fluorophenoxy]benzoic acid

2-(4-chloroanilino)-5-[4-(4-chloroanilino)-3-fluorophenoxy]benzoic acid (PubChem CID 44514188) has the molecular formula C25H17Cl2FN2O3 and a molecular weight of 483.33 g/mol. Its IUPAC name is 2-(4-chloroanilino)-5-[4-(4-chloroanilino)-3-fluorophenoxy]benzoic acid.

Molecular Properties

Compound Name2-(4-chloroanilino)-5-[4-(4-chloroanilino)-3-fluorophenoxy]benzoic acid
PubChem CID44514188
Molecular FormulaC25H17Cl2FN2O3
Molecular Weight483.33 g/mol
Exact Mass482.06
IUPAC Name2-(4-chloroanilino)-5-[4-(4-chloroanilino)-3-fluorophenoxy]benzoic acid
SMILESO=C(O)c1cc(Oc2ccc(Nc3ccc(Cl)cc3)c(F)c2)ccc1Nc1ccc(Cl)cc1
InChIInChI=1S/C25H17Cl2FN2O3/c26-15-1-5-17(6-2-15)29-23-11-9-19(13-21(23)25(31)32)33-20-10-12-24(22(28)14-20)30-18-7-3-16(27)4-8-18/h1-14,29-30H,(H,31,32)
InChIKeyXXDBPNRIAXUPGL-UHFFFAOYSA-N
XLogP8.11
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.33
LogP ≤ 58.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-5-[4-(4-chloroanilino)-3-fluorophenoxy]benzoic acid?
The IUPAC name of 2-(4-chloroanilino)-5-[4-(4-chloroanilino)-3-fluorophenoxy]benzoic acid (CID 44514188) is 2-(4-chloroanilino)-5-[4-(4-chloroanilino)-3-fluorophenoxy]benzoic acid.
What is the SMILES notation for 2-(4-chloroanilino)-5-[4-(4-chloroanilino)-3-fluorophenoxy]benzoic acid?
The canonical SMILES for 2-(4-chloroanilino)-5-[4-(4-chloroanilino)-3-fluorophenoxy]benzoic acid is O=C(O)c1cc(Oc2ccc(Nc3ccc(Cl)cc3)c(F)c2)ccc1Nc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chloroanilino)-5-[4-(4-chloroanilino)-3-fluorophenoxy]benzoic acid?
The InChIKey is XXDBPNRIAXUPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2FN2O3/c26-15-1-5-17(6-2-15)29-23-11-9-19(13-21(23)25(31)32)33-20-10-12-24(22(28)14-20)30-18-7-3-16(27)4-8-18/h1-14,29-30H,(H,31,32).
What are the key properties of 2-(4-chloroanilino)-5-[4-(4-chloroanilino)-3-fluorophenoxy]benzoic acid?
2-(4-chloroanilino)-5-[4-(4-chloroanilino)-3-fluorophenoxy]benzoic acid has a molecular weight of 483.33 g/mol, XLogP of 8.11, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-5-[4-(4-chloroanilino)-3-fluorophenoxy]benzoic acid is sourced from PubChem (CID 44514188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).