5-fluoro-2-hydroxy-3-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid

C16H8Cl3FO4 — CID 53323912

IUPAC5-fluoro-2-hydroxy-3-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid
SMILESO=C(O)c1cc(F)cc(C(=O)/C=C/c2c(Cl)ccc(Cl)c2Cl)c1O
InChIInChI=1S/C16H8Cl3FO4/c17-11-2-3-12(18)14(19)8(11)1-4-13(21)9-5-7(20)6-10(15(9)22)16(23)24/h1-6,22H,(H,23,24)/b4-1+
InChIKeyFZGREZXJUXEWOQ-DAFODLJHSA-N
MW389.59 g/mol
LogP5.09
Rot. Bonds4

About 5-fluoro-2-hydroxy-3-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid

5-fluoro-2-hydroxy-3-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid (PubChem CID 53323912) has the molecular formula C16H8Cl3FO4 and a molecular weight of 389.59 g/mol. Its IUPAC name is 5-fluoro-2-hydroxy-3-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-hydroxy-3-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid
PubChem CID53323912
Molecular FormulaC16H8Cl3FO4
Molecular Weight389.59 g/mol
Exact Mass387.95
IUPAC Name5-fluoro-2-hydroxy-3-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid
SMILESO=C(O)c1cc(F)cc(C(=O)/C=C/c2c(Cl)ccc(Cl)c2Cl)c1O
InChIInChI=1S/C16H8Cl3FO4/c17-11-2-3-12(18)14(19)8(11)1-4-13(21)9-5-7(20)6-10(15(9)22)16(23)24/h1-6,22H,(H,23,24)/b4-1+
InChIKeyFZGREZXJUXEWOQ-DAFODLJHSA-N
XLogP5.09
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.59
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-hydroxy-3-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid
CID 53326487
5-bromo-2-hydroxy-3-[3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid
CID 75967000
2,3-dichloro-5-fluorobenzoic acid
CID 19013031
3,4-dichloro-2-ethenylbenzoic acid
CID 54092126
2-chloro-5-fluoro-3-hydroxybenzoic acid
CID 131954804
(E)-1-(2,5-dichlorophenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one
CID 7947589
2-chloro-4-fluorobenzoic acid;2-chloro-5-fluorobenzoic acid
CID 159908135
(E)-3-(2-chloro-6-fluorophenyl)-1-(2,4-dichlorophenyl)prop-2-en-1-one
CID 19562947
1-(2,4-dichlorophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
CID 3396457
3-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 110209234
1-(3-chloro-2-hydroxyphenyl)-3-(4-fluorophenyl)prop-2-en-1-one;3-(4-chlorophenyl)-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one
CID 69448571
2-chloro-5-fluoro-3-methylbenzoic acid
CID 53430534

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-hydroxy-3-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid?
The IUPAC name of 5-fluoro-2-hydroxy-3-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid (CID 53323912) is 5-fluoro-2-hydroxy-3-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-hydroxy-3-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid?
The canonical SMILES for 5-fluoro-2-hydroxy-3-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid is O=C(O)c1cc(F)cc(C(=O)/C=C/c2c(Cl)ccc(Cl)c2Cl)c1O.
What is the InChIKey of 5-fluoro-2-hydroxy-3-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid?
The InChIKey is FZGREZXJUXEWOQ-DAFODLJHSA-N. The full InChI is InChI=1S/C16H8Cl3FO4/c17-11-2-3-12(18)14(19)8(11)1-4-13(21)9-5-7(20)6-10(15(9)22)16(23)24/h1-6,22H,(H,23,24)/b4-1+.
What are the key properties of 5-fluoro-2-hydroxy-3-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid?
5-fluoro-2-hydroxy-3-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid has a molecular weight of 389.59 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-hydroxy-3-[(E)-3-(2,3,6-trichlorophenyl)prop-2-enoyl]benzoic acid is sourced from PubChem (CID 53323912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).