3-[2-(2-chloro-4-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid

C15H9ClF2O3 — CID 77000074

IUPAC3-[2-(2-chloro-4-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(F)ccc1Oc1ccc(F)cc1Cl
InChIInChI=1S/C15H9ClF2O3/c16-12-8-11(18)3-5-14(12)21-13-4-2-10(17)7-9(13)1-6-15(19)20/h1-8H,(H,19,20)
InChIKeyJWRBYNDRIZLHAQ-UHFFFAOYSA-N
MW310.68 g/mol
LogP4.51
Rot. Bonds4

About 3-[2-(2-chloro-4-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid

3-[2-(2-chloro-4-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid (PubChem CID 77000074) has the molecular formula C15H9ClF2O3 and a molecular weight of 310.68 g/mol. Its IUPAC name is 3-[2-(2-chloro-4-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(2-chloro-4-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid
PubChem CID77000074
Molecular FormulaC15H9ClF2O3
Molecular Weight310.68 g/mol
Exact Mass310.02
IUPAC Name3-[2-(2-chloro-4-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(F)ccc1Oc1ccc(F)cc1Cl
InChIInChI=1S/C15H9ClF2O3/c16-12-8-11(18)3-5-14(12)21-13-4-2-10(17)7-9(13)1-6-15(19)20/h1-8H,(H,19,20)
InChIKeyJWRBYNDRIZLHAQ-UHFFFAOYSA-N
XLogP4.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.68
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-chloro-4-fluorophenoxy)phenyl]prop-2-enoic acid
CID 76886621
(E)-3-[2-(3-chloro-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid
CID 116689639
(E)-3-[2-(4-bromo-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid
CID 43313447
(E)-3-[5-chloro-2-(3-chloro-2-fluorophenoxy)phenyl]prop-2-enoic acid
CID 114859072
(E)-3-[2-(2-bromo-4-methylphenoxy)-5-fluorophenyl]prop-2-enoic acid
CID 43313419
(E)-3-[2-(difluoromethoxy)-5-fluorophenyl]prop-2-enoic acid
CID 103693996
(E)-4-(2-chloro-4-fluorophenoxy)but-2-enoic acid
CID 62342499
(E)-3-[2-(1-amino-1-oxopropan-2-yl)oxy-5-fluorophenyl]prop-2-enoic acid
CID 107699649
(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]phenyl]prop-2-enoic acid
CID 150662250
(E)-3-[4-(4-bromo-2-fluorophenoxy)-3-chlorophenyl]prop-2-enoic acid
CID 81150939
(E)-3-(2,4-difluorophenyl)prop-2-enoic acid
CID 5374945
(E)-3-[3-chloro-4-(2-fluoro-5-methylphenoxy)phenyl]prop-2-enoic acid
CID 81151863

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chloro-4-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-(2-chloro-4-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid (CID 77000074) is 3-[2-(2-chloro-4-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(2-chloro-4-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(2-chloro-4-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid is O=C(O)C=Cc1cc(F)ccc1Oc1ccc(F)cc1Cl.
What is the InChIKey of 3-[2-(2-chloro-4-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid?
The InChIKey is JWRBYNDRIZLHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF2O3/c16-12-8-11(18)3-5-14(12)21-13-4-2-10(17)7-9(13)1-6-15(19)20/h1-8H,(H,19,20).
What are the key properties of 3-[2-(2-chloro-4-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid?
3-[2-(2-chloro-4-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid has a molecular weight of 310.68 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chloro-4-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 77000074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).