(E)-3-[2,4-dichloro-5-(difluoromethoxy)phenyl]prop-2-enoic acid

C10H6Cl2F2O3 — CID 119002235

IUPAC(E)-3-[2,4-dichloro-5-(difluoromethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(OC(F)F)c(Cl)cc1Cl
InChIInChI=1S/C10H6Cl2F2O3/c11-6-4-7(12)8(17-10(13)14)3-5(6)1-2-9(15)16/h1-4,10H,(H,15,16)/b2-1+
InChIKeyOBXYQTBWCADYPU-OWOJBTEDSA-N
MW283.06 g/mol
LogP3.69
Rot. Bonds4

About (E)-3-[2,4-dichloro-5-(difluoromethoxy)phenyl]prop-2-enoic acid

(E)-3-[2,4-dichloro-5-(difluoromethoxy)phenyl]prop-2-enoic acid (PubChem CID 119002235) has the molecular formula C10H6Cl2F2O3 and a molecular weight of 283.06 g/mol. Its IUPAC name is (E)-3-[2,4-dichloro-5-(difluoromethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2,4-dichloro-5-(difluoromethoxy)phenyl]prop-2-enoic acid
PubChem CID119002235
Molecular FormulaC10H6Cl2F2O3
Molecular Weight283.06 g/mol
Exact Mass281.97
IUPAC Name(E)-3-[2,4-dichloro-5-(difluoromethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(OC(F)F)c(Cl)cc1Cl
InChIInChI=1S/C10H6Cl2F2O3/c11-6-4-7(12)8(17-10(13)14)3-5(6)1-2-9(15)16/h1-4,10H,(H,15,16)/b2-1+
InChIKeyOBXYQTBWCADYPU-OWOJBTEDSA-N
XLogP3.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.06
LogP ≤ 53.69
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-(difluoromethoxy)-5-fluorophenyl]prop-2-enoic acid
CID 103693996
(E)-3-[5-(difluoromethoxy)-4-fluoro-2-methylphenyl]prop-2-enoic acid
CID 171026225
(E)-3-[3-(difluoromethoxy)-5-fluoro-2-methylphenyl]prop-2-enoic acid
CID 171026328
2,4-dichloro-5-(difluoromethoxy)benzoic acid
CID 119020292
(E)-3-[2-(difluoromethoxy)-5-formyl-4-methylphenyl]prop-2-enoic acid
CID 171026502
(E)-3-[2-(difluoromethoxy)-4-(2-oxopropyl)phenyl]prop-2-enoic acid
CID 118820311
(E)-3-[4-(difluoromethoxy)-3-fluoro-2-methylphenyl]prop-2-enoic acid
CID 171026276
(E)-3-[2-(difluoromethoxy)-4-fluoro-5-nitrophenyl]prop-2-enoic acid
CID 171026495
4-chloro-5-(difluoromethoxy)-2-methylbenzaldehyde
CID 171004500
(E)-3-[2-(difluoromethoxy)-5-methyl-4-nitrophenyl]prop-2-enoic acid
CID 171027878
(E)-3-[4-(difluoromethoxy)-2-methyl-5-nitrophenyl]prop-2-enoic acid
CID 171027758
3-[2-(2-chloro-4-fluorophenoxy)phenyl]prop-2-enoic acid
CID 76886621

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,4-dichloro-5-(difluoromethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2,4-dichloro-5-(difluoromethoxy)phenyl]prop-2-enoic acid (CID 119002235) is (E)-3-[2,4-dichloro-5-(difluoromethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2,4-dichloro-5-(difluoromethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2,4-dichloro-5-(difluoromethoxy)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(OC(F)F)c(Cl)cc1Cl.
What is the InChIKey of (E)-3-[2,4-dichloro-5-(difluoromethoxy)phenyl]prop-2-enoic acid?
The InChIKey is OBXYQTBWCADYPU-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H6Cl2F2O3/c11-6-4-7(12)8(17-10(13)14)3-5(6)1-2-9(15)16/h1-4,10H,(H,15,16)/b2-1+.
What are the key properties of (E)-3-[2,4-dichloro-5-(difluoromethoxy)phenyl]prop-2-enoic acid?
(E)-3-[2,4-dichloro-5-(difluoromethoxy)phenyl]prop-2-enoic acid has a molecular weight of 283.06 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,4-dichloro-5-(difluoromethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 119002235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).