methyl 2-(2,3,4,5,6-pentachlorophenyl)prop-2-enoate

C10H5Cl5O2 — CID 174680844

IUPACmethyl 2-(2,3,4,5,6-pentachlorophenyl)prop-2-enoate
SMILESC=C(C(=O)OC)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C10H5Cl5O2/c1-3(10(16)17-2)4-5(11)7(13)9(15)8(14)6(4)12/h1H2,2H3
InChIKeyTVDAOIDUXGQUMD-UHFFFAOYSA-N
MW334.41 g/mol
LogP5.14
Rot. Bonds2

About methyl 2-(2,3,4,5,6-pentachlorophenyl)prop-2-enoate

methyl 2-(2,3,4,5,6-pentachlorophenyl)prop-2-enoate (PubChem CID 174680844) has the molecular formula C10H5Cl5O2 and a molecular weight of 334.41 g/mol. Its IUPAC name is methyl 2-(2,3,4,5,6-pentachlorophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-(2,3,4,5,6-pentachlorophenyl)prop-2-enoate
PubChem CID174680844
Molecular FormulaC10H5Cl5O2
Molecular Weight334.41 g/mol
Exact Mass331.87
IUPAC Namemethyl 2-(2,3,4,5,6-pentachlorophenyl)prop-2-enoate
SMILESC=C(C(=O)OC)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C10H5Cl5O2/c1-3(10(16)17-2)4-5(11)7(13)9(15)8(14)6(4)12/h1H2,2H3
InChIKeyTVDAOIDUXGQUMD-UHFFFAOYSA-N
XLogP5.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.41
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2,3,4,5,6-pentachlorobenzoate
CID 12827694
1,2,3,4,5-pentachloro-6-[1-[1-(2,3,4,5,6-pentachlorophenyl)ethenoxy]ethenyl]benzene
CID 90476327
methyl 2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)prop-2-enoate
CID 116843289
methyl 2-(2-amino-6-fluorophenyl)prop-2-enoate
CID 174756276
methyl 2,3,4,5-tetrachloro-6-(hydroxycarbamoyl)benzoate
CID 71506602
dimethyl oxalate
CID 11120
methyl 2-hydroxy(113C)prop-2-enoate
CID 102061345
dipropan-2-yl 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate
CID 87817981
methyl 2-methylidenebut-3-ynoate
CID 20699997
methyl 2-methylprop-2-enoate;nickel
CID 88732958
methyl 2-methylprop-2-enoate;propan-2-one
CID 18939878
methane;bis(methyl 2-methylprop-2-enoate)
CID 159008219

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,3,4,5,6-pentachlorophenyl)prop-2-enoate?
The IUPAC name of methyl 2-(2,3,4,5,6-pentachlorophenyl)prop-2-enoate (CID 174680844) is methyl 2-(2,3,4,5,6-pentachlorophenyl)prop-2-enoate.
What is the SMILES notation for methyl 2-(2,3,4,5,6-pentachlorophenyl)prop-2-enoate?
The canonical SMILES for methyl 2-(2,3,4,5,6-pentachlorophenyl)prop-2-enoate is C=C(C(=O)OC)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of methyl 2-(2,3,4,5,6-pentachlorophenyl)prop-2-enoate?
The InChIKey is TVDAOIDUXGQUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl5O2/c1-3(10(16)17-2)4-5(11)7(13)9(15)8(14)6(4)12/h1H2,2H3.
What are the key properties of methyl 2-(2,3,4,5,6-pentachlorophenyl)prop-2-enoate?
methyl 2-(2,3,4,5,6-pentachlorophenyl)prop-2-enoate has a molecular weight of 334.41 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,3,4,5,6-pentachlorophenyl)prop-2-enoate is sourced from PubChem (CID 174680844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).