(E)-3-[2-chloro-6-(2,2-difluoroethoxy)phenyl]prop-2-enoic acid

C11H9ClF2O3 — CID 114321220

IUPAC(E)-3-[2-chloro-6-(2,2-difluoroethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(Cl)cccc1OCC(F)F
InChIInChI=1S/C11H9ClF2O3/c12-8-2-1-3-9(17-6-10(13)14)7(8)4-5-11(15)16/h1-5,10H,6H2,(H,15,16)/b5-4+
InChIKeyPWECWZFMKMMTRT-SNAWJCMRSA-N
MW262.64 g/mol
LogP3.08
Rot. Bonds5

About (E)-3-[2-chloro-6-(2,2-difluoroethoxy)phenyl]prop-2-enoic acid

(E)-3-[2-chloro-6-(2,2-difluoroethoxy)phenyl]prop-2-enoic acid (PubChem CID 114321220) has the molecular formula C11H9ClF2O3 and a molecular weight of 262.64 g/mol. Its IUPAC name is (E)-3-[2-chloro-6-(2,2-difluoroethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-chloro-6-(2,2-difluoroethoxy)phenyl]prop-2-enoic acid
PubChem CID114321220
Molecular FormulaC11H9ClF2O3
Molecular Weight262.64 g/mol
Exact Mass262.02
IUPAC Name(E)-3-[2-chloro-6-(2,2-difluoroethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(Cl)cccc1OCC(F)F
InChIInChI=1S/C11H9ClF2O3/c12-8-2-1-3-9(17-6-10(13)14)7(8)4-5-11(15)16/h1-5,10H,6H2,(H,15,16)/b5-4+
InChIKeyPWECWZFMKMMTRT-SNAWJCMRSA-N
XLogP3.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.64
LogP ≤ 53.08
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-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 114321231
(E)-3-(2-but-3-ynoxy-6-chlorophenyl)prop-2-enoic acid
CID 114321169
(E)-3-[2-chloro-6-(3-ethoxypropoxy)phenyl]prop-2-enoic acid
CID 113277033
(E)-3-[2-chloro-6-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid
CID 114321191
(E)-3-[2-chloro-6-(2-thiophen-2-ylethoxy)phenyl]prop-2-enoic acid
CID 114321202
3-[2-chloro-6-(3,5-difluorophenoxy)phenyl]prop-2-enoic acid
CID 76999902
(E)-3-(2-chloro-6-cycloheptyloxyphenyl)prop-2-enoic acid
CID 82928444
(E)-3-[2-chloro-6-(3,5-dichlorophenoxy)phenyl]prop-2-enoic acid
CID 43622101
(E)-3-[2-chloro-6-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid
CID 114321214
(E)-3-[2-chloro-6-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 113277042
(E)-3-[2-chloro-6-[3-(cyclopropylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid
CID 114321206
(E)-3-[2-chloro-6-[2-(2-cyanoethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 114321133

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-chloro-6-(2,2-difluoroethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-chloro-6-(2,2-difluoroethoxy)phenyl]prop-2-enoic acid (CID 114321220) is (E)-3-[2-chloro-6-(2,2-difluoroethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-chloro-6-(2,2-difluoroethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-chloro-6-(2,2-difluoroethoxy)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1c(Cl)cccc1OCC(F)F.
What is the InChIKey of (E)-3-[2-chloro-6-(2,2-difluoroethoxy)phenyl]prop-2-enoic acid?
The InChIKey is PWECWZFMKMMTRT-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H9ClF2O3/c12-8-2-1-3-9(17-6-10(13)14)7(8)4-5-11(15)16/h1-5,10H,6H2,(H,15,16)/b5-4+.
What are the key properties of (E)-3-[2-chloro-6-(2,2-difluoroethoxy)phenyl]prop-2-enoic acid?
(E)-3-[2-chloro-6-(2,2-difluoroethoxy)phenyl]prop-2-enoic acid has a molecular weight of 262.64 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-chloro-6-(2,2-difluoroethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 114321220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).