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

C17H9Cl3F4O2 — CID 123654221

IUPAC2-chloro-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid
SMILESO=C(O)c1ccc(C=CC(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1Cl
InChIInChI=1S/C17H9Cl3F4O2/c18-12-5-8(1-3-10(12)16(25)26)2-4-11(17(22,23)24)9-6-13(19)15(21)14(20)7-9/h1-7,11H,(H,25,26)
InChIKeyVUHWPHGXVZFVKE-UHFFFAOYSA-N
MW427.61 g/mol
LogP6.84
Rot. Bonds4

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

2-chloro-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid (PubChem CID 123654221) has the molecular formula C17H9Cl3F4O2 and a molecular weight of 427.61 g/mol. Its IUPAC name is 2-chloro-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid
PubChem CID123654221
Molecular FormulaC17H9Cl3F4O2
Molecular Weight427.61 g/mol
Exact Mass425.96
IUPAC Name2-chloro-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid
SMILESO=C(O)c1ccc(C=CC(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1Cl
InChIInChI=1S/C17H9Cl3F4O2/c18-12-5-8(1-3-10(12)16(25)26)2-4-11(17(22,23)24)9-6-13(19)15(21)14(20)7-9/h1-7,11H,(H,25,26)
InChIKeyVUHWPHGXVZFVKE-UHFFFAOYSA-N
XLogP6.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.61
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
CID 123947113
2-chloro-4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid
CID 90216471
2-bromo-4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid
CID 134225506
CID 144677598
CID 144677598
4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid
CID 134217404
1-[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(2-fluoropropan-2-yl)phenyl]ethanone
CID 163546142
1-[4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-ethylphenyl]ethanone
CID 144653199
4-[(E)-3-(3,4-dichloro-5-ethenylphenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzoic acid
CID 130236643
2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[2-(ethylcarbamoylamino)ethyl]benzamide
CID 123409888
1-[[2-bromo-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]-3-ethyl-1-methylurea
CID 123763560
1-[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-(1-fluorocyclopropyl)ethanone
CID 160893523
4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzoic acid
CID 90216478

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid?
The IUPAC name of 2-chloro-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid (CID 123654221) is 2-chloro-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid is O=C(O)c1ccc(C=CC(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid?
The InChIKey is VUHWPHGXVZFVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl3F4O2/c18-12-5-8(1-3-10(12)16(25)26)2-4-11(17(22,23)24)9-6-13(19)15(21)14(20)7-9/h1-7,11H,(H,25,26).
What are the key properties of 2-chloro-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid?
2-chloro-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid has a molecular weight of 427.61 g/mol, XLogP of 6.84, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]benzoic acid is sourced from PubChem (CID 123654221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).