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

C18H13Cl2F3O2 — CID 134222188

IUPAC2-chloro-4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid
SMILESCc1cc(Cl)cc(C(/C=C/c2ccc(C(=O)O)c(Cl)c2)C(F)(F)F)c1
InChIInChI=1S/C18H13Cl2F3O2/c1-10-6-12(9-13(19)7-10)15(18(21,22)23)5-3-11-2-4-14(17(24)25)16(20)8-11/h2-9,15H,1H3,(H,24,25)/b5-3+
InChIKeyWNHHZSMGLJJOBD-HWKANZROSA-N
MW389.20 g/mol
LogP6.36
Rot. Bonds4

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

2-chloro-4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid (PubChem CID 134222188) has the molecular formula C18H13Cl2F3O2 and a molecular weight of 389.20 g/mol. Its IUPAC name is 2-chloro-4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid
PubChem CID134222188
Molecular FormulaC18H13Cl2F3O2
Molecular Weight389.20 g/mol
Exact Mass388.02
IUPAC Name2-chloro-4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid
SMILESCc1cc(Cl)cc(C(/C=C/c2ccc(C(=O)O)c(Cl)c2)C(F)(F)F)c1
InChIInChI=1S/C18H13Cl2F3O2/c1-10-6-12(9-13(19)7-10)15(18(21,22)23)5-3-11-2-4-14(17(24)25)16(20)8-11/h2-9,15H,1H3,(H,24,25)/b5-3+
InChIKeyWNHHZSMGLJJOBD-HWKANZROSA-N
XLogP6.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.20
LogP ≤ 56.36
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-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid?
The IUPAC name of 2-chloro-4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid (CID 134222188) is 2-chloro-4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid is Cc1cc(Cl)cc(C(/C=C/c2ccc(C(=O)O)c(Cl)c2)C(F)(F)F)c1.
What is the InChIKey of 2-chloro-4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid?
The InChIKey is WNHHZSMGLJJOBD-HWKANZROSA-N. The full InChI is InChI=1S/C18H13Cl2F3O2/c1-10-6-12(9-13(19)7-10)15(18(21,22)23)5-3-11-2-4-14(17(24)25)16(20)8-11/h2-9,15H,1H3,(H,24,25)/b5-3+.
What are the key properties of 2-chloro-4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid?
2-chloro-4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid has a molecular weight of 389.20 g/mol, XLogP of 6.36, 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-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid is sourced from PubChem (CID 134222188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).