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

C15H9Cl3O3 — CID 43622101

IUPAC(E)-3-[2-chloro-6-(3,5-dichlorophenoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(Cl)cccc1Oc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C15H9Cl3O3/c16-9-6-10(17)8-11(7-9)21-14-3-1-2-13(18)12(14)4-5-15(19)20/h1-8H,(H,19,20)/b5-4+
InChIKeyWWPYSKPLIJLVMD-SNAWJCMRSA-N
MW343.59 g/mol
LogP5.54
Rot. Bonds4

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

(E)-3-[2-chloro-6-(3,5-dichlorophenoxy)phenyl]prop-2-enoic acid (PubChem CID 43622101) has the molecular formula C15H9Cl3O3 and a molecular weight of 343.59 g/mol. Its IUPAC name is (E)-3-[2-chloro-6-(3,5-dichlorophenoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-chloro-6-(3,5-dichlorophenoxy)phenyl]prop-2-enoic acid
PubChem CID43622101
Molecular FormulaC15H9Cl3O3
Molecular Weight343.59 g/mol
Exact Mass341.96
IUPAC Name(E)-3-[2-chloro-6-(3,5-dichlorophenoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(Cl)cccc1Oc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C15H9Cl3O3/c16-9-6-10(17)8-11(7-9)21-14-3-1-2-13(18)12(14)4-5-15(19)20/h1-8H,(H,19,20)/b5-4+
InChIKeyWWPYSKPLIJLVMD-SNAWJCMRSA-N
XLogP5.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.59
LogP ≤ 55.54
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-chloro-6-(3,5-difluorophenoxy)phenyl]prop-2-enoic acid
CID 76999902
3-[2-chloro-6-(5-chloro-2-methylphenoxy)phenyl]prop-2-enoic acid
CID 77076847
(E)-3-[4-bromo-2-(3,5-dichlorophenoxy)phenyl]prop-2-enoic acid
CID 43622106
(E)-3-[3-(3,5-dichlorophenoxy)-4-methylphenyl]prop-2-enoic acid
CID 105407713
(E)-3-[2-chloro-6-(2,2-difluoroethoxy)phenyl]prop-2-enoic acid
CID 114321220
(E)-3-(2-but-3-ynoxy-6-chlorophenyl)prop-2-enoic acid
CID 114321169
(E)-3-(2-chloro-6-cycloheptyloxyphenyl)prop-2-enoic acid
CID 82928444
2-(2-carboxyethenyl)-3-chlorobenzoic acid
CID 169460610
(E)-3-[2-chloro-6-(3-ethoxypropoxy)phenyl]prop-2-enoic acid
CID 113277033
5-[3-(3,5-dichlorophenoxy)phenyl]penta-2,4-dienoic acid
CID 54370728
(E)-3-[2-chloro-6-(2-thiophen-2-ylethoxy)phenyl]prop-2-enoic acid
CID 114321202
2-amino-3-(3,5-dichlorophenoxy)benzoic acid
CID 115547178

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-chloro-6-(3,5-dichlorophenoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-chloro-6-(3,5-dichlorophenoxy)phenyl]prop-2-enoic acid (CID 43622101) is (E)-3-[2-chloro-6-(3,5-dichlorophenoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-chloro-6-(3,5-dichlorophenoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-chloro-6-(3,5-dichlorophenoxy)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1c(Cl)cccc1Oc1cc(Cl)cc(Cl)c1.
What is the InChIKey of (E)-3-[2-chloro-6-(3,5-dichlorophenoxy)phenyl]prop-2-enoic acid?
The InChIKey is WWPYSKPLIJLVMD-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H9Cl3O3/c16-9-6-10(17)8-11(7-9)21-14-3-1-2-13(18)12(14)4-5-15(19)20/h1-8H,(H,19,20)/b5-4+.
What are the key properties of (E)-3-[2-chloro-6-(3,5-dichlorophenoxy)phenyl]prop-2-enoic acid?
(E)-3-[2-chloro-6-(3,5-dichlorophenoxy)phenyl]prop-2-enoic acid has a molecular weight of 343.59 g/mol, XLogP of 5.54, 4 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-(3,5-dichlorophenoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 43622101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).