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

C15H6Cl5FO2 — CID 134628162

IUPAC(E)-3-[2-fluoro-5-(2,3,4,5,6-pentachlorophenyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)ccc1F
InChIInChI=1S/C15H6Cl5FO2/c16-11-10(12(17)14(19)15(20)13(11)18)7-1-3-8(21)6(5-7)2-4-9(22)23/h1-5H,(H,22,23)/b4-2+
InChIKeyUYZMQTDRIIHTCZ-DUXPYHPUSA-N
MW414.47 g/mol
LogP6.86
Rot. Bonds3

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

(E)-3-[2-fluoro-5-(2,3,4,5,6-pentachlorophenyl)phenyl]prop-2-enoic acid (PubChem CID 134628162) has the molecular formula C15H6Cl5FO2 and a molecular weight of 414.47 g/mol. Its IUPAC name is (E)-3-[2-fluoro-5-(2,3,4,5,6-pentachlorophenyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-fluoro-5-(2,3,4,5,6-pentachlorophenyl)phenyl]prop-2-enoic acid
PubChem CID134628162
Molecular FormulaC15H6Cl5FO2
Molecular Weight414.47 g/mol
Exact Mass411.88
IUPAC Name(E)-3-[2-fluoro-5-(2,3,4,5,6-pentachlorophenyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)ccc1F
InChIInChI=1S/C15H6Cl5FO2/c16-11-10(12(17)14(19)15(20)13(11)18)7-1-3-8(21)6(5-7)2-4-9(22)23/h1-5H,(H,22,23)/b4-2+
InChIKeyUYZMQTDRIIHTCZ-DUXPYHPUSA-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-[5-(3,5-dichlorophenyl)-2-fluorophenyl]prop-2-enoic acid
CID 134621691
(E)-3-(5-chloro-2-fluorophenyl)prop-2-enoic acid
CID 22292347
3-(2-fluoro-5-pyridin-4-ylphenyl)prop-2-enoic acid
CID 75177447
(Z)-3-[3-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]prop-2-enoic acid
CID 134631140
(E)-3-(3-chloro-4-fluoro-2-methylphenyl)prop-2-enoic acid
CID 131240171
(E)-3-[2-chloro-5-(3,4,5-trichlorophenyl)phenyl]prop-2-enoic acid
CID 118806469
(E)-3-(2,5-dichlorophenyl)prop-2-enoic acid
CID 7014934
(E)-3-(5-chloro-2-fluoro-3-methylphenyl)prop-2-enoic acid
CID 131239065
(E)-3-[2-chloro-4-(3,4,5-trichlorophenyl)phenyl]prop-2-enoic acid
CID 134622867
(E)-3-[5-(difluoromethylsulfonylamino)-2-fluorophenyl]prop-2-enoic acid
CID 104781473
3-(3-chloro-2,6-difluorophenyl)prop-2-enoic acid
CID 2773558
3-(5-chloro-2-methylphenyl)prop-2-enoic acid
CID 54186583

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-fluoro-5-(2,3,4,5,6-pentachlorophenyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-fluoro-5-(2,3,4,5,6-pentachlorophenyl)phenyl]prop-2-enoic acid (CID 134628162) is (E)-3-[2-fluoro-5-(2,3,4,5,6-pentachlorophenyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-fluoro-5-(2,3,4,5,6-pentachlorophenyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-fluoro-5-(2,3,4,5,6-pentachlorophenyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)ccc1F.
What is the InChIKey of (E)-3-[2-fluoro-5-(2,3,4,5,6-pentachlorophenyl)phenyl]prop-2-enoic acid?
The InChIKey is UYZMQTDRIIHTCZ-DUXPYHPUSA-N. The full InChI is InChI=1S/C15H6Cl5FO2/c16-11-10(12(17)14(19)15(20)13(11)18)7-1-3-8(21)6(5-7)2-4-9(22)23/h1-5H,(H,22,23)/b4-2+.
What are the key properties of (E)-3-[2-fluoro-5-(2,3,4,5,6-pentachlorophenyl)phenyl]prop-2-enoic acid?
(E)-3-[2-fluoro-5-(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 (E)-3-[2-fluoro-5-(2,3,4,5,6-pentachlorophenyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 134628162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).