(Z)-3-[3-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]prop-2-enoic acid

C15H6Cl5FO2 — CID 134631140

IUPAC(Z)-3-[3-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C\c1cccc(F)c1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C15H6Cl5FO2/c16-11-10(12(17)14(19)15(20)13(11)18)9-6(4-5-8(22)23)2-1-3-7(9)21/h1-5H,(H,22,23)/b5-4-
InChIKeyOKOFOWUKNXEYDS-PLNGDYQASA-N
MW414.47 g/mol
LogP6.86
Rot. Bonds3

About (Z)-3-[3-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]prop-2-enoic acid

(Z)-3-[3-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]prop-2-enoic acid (PubChem CID 134631140) has the molecular formula C15H6Cl5FO2 and a molecular weight of 414.47 g/mol. Its IUPAC name is (Z)-3-[3-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[3-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]prop-2-enoic acid
PubChem CID134631140
Molecular FormulaC15H6Cl5FO2
Molecular Weight414.47 g/mol
Exact Mass411.88
IUPAC Name(Z)-3-[3-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C\c1cccc(F)c1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C15H6Cl5FO2/c16-11-10(12(17)14(19)15(20)13(11)18)9-6(4-5-8(22)23)2-1-3-7(9)21/h1-5H,(H,22,23)/b5-4-
InChIKeyOKOFOWUKNXEYDS-PLNGDYQASA-N
XLogP6.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.47
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-fluoro-5-(2,3,4,5,6-pentachlorophenyl)phenyl]prop-2-enoic acid
CID 134628162
(Z)-3-(2,3-dichlorophenyl)prop-2-enoic acid
CID 2412390
(E)-3-(3-chloro-4-fluoro-2-methylphenyl)prop-2-enoic acid
CID 131240171
3-(3-chloro-2-formylphenyl)prop-2-enoic acid
CID 169460426
3-[2-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 75177372
(E)-3-(5-chloro-2-fluorophenyl)prop-2-enoic acid
CID 22292347
(E)-3-(2-chloro-3-fluoro-4-methylphenyl)prop-2-enoic acid
CID 119008544
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642
3-[2-(2-carboxyethenyl)-3-hydroxyphenyl]prop-2-enoic acid
CID 54408784
(E)-3-[3-chloro-2-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
CID 134622267
3-(2-fluoro-3-iodophenyl)prop-2-enoic acid
CID 175002597
(E)-3-[2-[(2-chlorophenyl)methoxy]-3-fluorophenyl]prop-2-enoic acid
CID 115956966

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[3-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]prop-2-enoic acid (CID 134631140) is (Z)-3-[3-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[3-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[3-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]prop-2-enoic acid is O=C(O)/C=C\c1cccc(F)c1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of (Z)-3-[3-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]prop-2-enoic acid?
The InChIKey is OKOFOWUKNXEYDS-PLNGDYQASA-N. The full InChI is InChI=1S/C15H6Cl5FO2/c16-11-10(12(17)14(19)15(20)13(11)18)9-6(4-5-8(22)23)2-1-3-7(9)21/h1-5H,(H,22,23)/b5-4-.
What are the key properties of (Z)-3-[3-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]prop-2-enoic acid?
(Z)-3-[3-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]prop-2-enoic acid has a molecular weight of 414.47 g/mol, XLogP of 6.86, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 134631140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).