2-chloro-4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid

C17H10Br2ClF3O2 — CID 90216471

IUPAC2-chloro-4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/C(c2cc(Br)cc(Br)c2)C(F)(F)F)cc1Cl
InChIInChI=1S/C17H10Br2ClF3O2/c18-11-6-10(7-12(19)8-11)14(17(21,22)23)4-2-9-1-3-13(16(24)25)15(20)5-9/h1-8,14H,(H,24,25)/b4-2+
InChIKeyUVROUVANIPCESG-DUXPYHPUSA-N
MW498.52 g/mol
LogP6.92
Rot. Bonds4

About 2-chloro-4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid

2-chloro-4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid (PubChem CID 90216471) has the molecular formula C17H10Br2ClF3O2 and a molecular weight of 498.52 g/mol. Its IUPAC name is 2-chloro-4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid
PubChem CID90216471
Molecular FormulaC17H10Br2ClF3O2
Molecular Weight498.52 g/mol
Exact Mass495.87
IUPAC Name2-chloro-4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/C(c2cc(Br)cc(Br)c2)C(F)(F)F)cc1Cl
InChIInChI=1S/C17H10Br2ClF3O2/c18-11-6-10(7-12(19)8-11)14(17(21,22)23)4-2-9-1-3-13(16(24)25)15(20)5-9/h1-8,14H,(H,24,25)/b4-2+
InChIKeyUVROUVANIPCESG-DUXPYHPUSA-N
XLogP6.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.52
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid?
The IUPAC name of 2-chloro-4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid (CID 90216471) is 2-chloro-4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid is O=C(O)c1ccc(/C=C/C(c2cc(Br)cc(Br)c2)C(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid?
The InChIKey is UVROUVANIPCESG-DUXPYHPUSA-N. The full InChI is InChI=1S/C17H10Br2ClF3O2/c18-11-6-10(7-12(19)8-11)14(17(21,22)23)4-2-9-1-3-13(16(24)25)15(20)5-9/h1-8,14H,(H,24,25)/b4-2+.
What are the key properties of 2-chloro-4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid?
2-chloro-4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid has a molecular weight of 498.52 g/mol, XLogP of 6.92, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid is sourced from PubChem (CID 90216471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).