(E)-3-[4-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]prop-2-enoic acid

C17H13Cl2FO3 — CID 166632220

IUPAC(E)-3-[4-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]prop-2-enoic acid
SMILESC[C@H](Oc1ccc(/C=C/C(=O)O)cc1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C17H13Cl2FO3/c1-10(16-13(18)7-8-14(20)17(16)19)23-12-5-2-11(3-6-12)4-9-15(21)22/h2-10H,1H3,(H,21,22)/b9-4+/t10-/m0/s1
InChIKeyUOEPUUJMWIAAJO-LLGDCAAFSA-N
MW355.19 g/mol
LogP5.37
Rot. Bonds5

About (E)-3-[4-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]prop-2-enoic acid

(E)-3-[4-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 166632220) has the molecular formula C17H13Cl2FO3 and a molecular weight of 355.19 g/mol. Its IUPAC name is (E)-3-[4-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]prop-2-enoic acid
PubChem CID166632220
Molecular FormulaC17H13Cl2FO3
Molecular Weight355.19 g/mol
Exact Mass354.02
IUPAC Name(E)-3-[4-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]prop-2-enoic acid
SMILESC[C@H](Oc1ccc(/C=C/C(=O)O)cc1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C17H13Cl2FO3/c1-10(16-13(18)7-8-14(20)17(16)19)23-12-5-2-11(3-6-12)4-9-15(21)22/h2-10H,1H3,(H,21,22)/b9-4+/t10-/m0/s1
InChIKeyUOEPUUJMWIAAJO-LLGDCAAFSA-N
XLogP5.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.19
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]prop-2-enoic acid (CID 166632220) is (E)-3-[4-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]prop-2-enoic acid is C[C@H](Oc1ccc(/C=C/C(=O)O)cc1)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of (E)-3-[4-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is UOEPUUJMWIAAJO-LLGDCAAFSA-N. The full InChI is InChI=1S/C17H13Cl2FO3/c1-10(16-13(18)7-8-14(20)17(16)19)23-12-5-2-11(3-6-12)4-9-15(21)22/h2-10H,1H3,(H,21,22)/b9-4+/t10-/m0/s1.
What are the key properties of (E)-3-[4-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 355.19 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 166632220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).