3-[2-chloro-6-(3,5-difluorophenoxy)phenyl]prop-2-enoic acid

C15H9ClF2O3 — CID 76999902

IUPAC3-[2-chloro-6-(3,5-difluorophenoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1c(Cl)cccc1Oc1cc(F)cc(F)c1
InChIInChI=1S/C15H9ClF2O3/c16-13-2-1-3-14(12(13)4-5-15(19)20)21-11-7-9(17)6-10(18)8-11/h1-8H,(H,19,20)
InChIKeyNEPFDZYSFVTJFH-UHFFFAOYSA-N
MW310.68 g/mol
LogP4.51
Rot. Bonds4

About 3-[2-chloro-6-(3,5-difluorophenoxy)phenyl]prop-2-enoic acid

3-[2-chloro-6-(3,5-difluorophenoxy)phenyl]prop-2-enoic acid (PubChem CID 76999902) has the molecular formula C15H9ClF2O3 and a molecular weight of 310.68 g/mol. Its IUPAC name is 3-[2-chloro-6-(3,5-difluorophenoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-chloro-6-(3,5-difluorophenoxy)phenyl]prop-2-enoic acid
PubChem CID76999902
Molecular FormulaC15H9ClF2O3
Molecular Weight310.68 g/mol
Exact Mass310.02
IUPAC Name3-[2-chloro-6-(3,5-difluorophenoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1c(Cl)cccc1Oc1cc(F)cc(F)c1
InChIInChI=1S/C15H9ClF2O3/c16-13-2-1-3-14(12(13)4-5-15(19)20)21-11-7-9(17)6-10(18)8-11/h1-8H,(H,19,20)
InChIKeyNEPFDZYSFVTJFH-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

(E)-3-[2-chloro-6-(3,5-dichlorophenoxy)phenyl]prop-2-enoic acid
CID 43622101
3-[2-chloro-6-(5-chloro-2-methylphenoxy)phenyl]prop-2-enoic acid
CID 77076847
(E)-3-[2-chloro-6-(2,2-difluoroethoxy)phenyl]prop-2-enoic acid
CID 114321220
2-(3-bromo-5-fluorophenoxy)-6-chlorobenzaldehyde
CID 81331815
(E)-3-[2-(3-chloro-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid
CID 116689639
(E)-3-(2-chloro-6-cycloheptyloxyphenyl)prop-2-enoic acid
CID 82928444
(E)-3-(2-but-3-ynoxy-6-chlorophenyl)prop-2-enoic acid
CID 114321169
(E)-3-[3-(2-bromo-5-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid
CID 106531721
2-(2-carboxyethenyl)-3-chlorobenzoic acid
CID 169460610
3-[2-(2-chloro-4-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid
CID 77000074
(E)-3-[2-chloro-6-(3-ethoxypropoxy)phenyl]prop-2-enoic acid
CID 113277033
(E)-3-[5-chloro-2-(3-chloro-2-fluorophenoxy)phenyl]prop-2-enoic acid
CID 114859072

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-6-(3,5-difluorophenoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-chloro-6-(3,5-difluorophenoxy)phenyl]prop-2-enoic acid (CID 76999902) is 3-[2-chloro-6-(3,5-difluorophenoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-chloro-6-(3,5-difluorophenoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-chloro-6-(3,5-difluorophenoxy)phenyl]prop-2-enoic acid is O=C(O)C=Cc1c(Cl)cccc1Oc1cc(F)cc(F)c1.
What is the InChIKey of 3-[2-chloro-6-(3,5-difluorophenoxy)phenyl]prop-2-enoic acid?
The InChIKey is NEPFDZYSFVTJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF2O3/c16-13-2-1-3-14(12(13)4-5-15(19)20)21-11-7-9(17)6-10(18)8-11/h1-8H,(H,19,20).
What are the key properties of 3-[2-chloro-6-(3,5-difluorophenoxy)phenyl]prop-2-enoic acid?
3-[2-chloro-6-(3,5-difluorophenoxy)phenyl]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-chloro-6-(3,5-difluorophenoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76999902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).