2,3,4,5-tetrachloro-6-prop-2-enoxycarbonylbenzoate

C11H5Cl4O4- — CID 20504076

IUPAC2,3,4,5-tetrachloro-6-prop-2-enoxycarbonylbenzoate
SMILESC=CCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)[O-]
InChIInChI=1S/C11H6Cl4O4/c1-2-3-19-11(18)5-4(10(16)17)6(12)8(14)9(15)7(5)13/h2H,1,3H2,(H,16,17)/p-1
InChIKeyPKPWHWSEFOJGEV-UHFFFAOYSA-M
MW342.97 g/mol
LogP3.01
Rot. Bonds4

About 2,3,4,5-tetrachloro-6-prop-2-enoxycarbonylbenzoate

2,3,4,5-tetrachloro-6-prop-2-enoxycarbonylbenzoate (PubChem CID 20504076) has the molecular formula C11H5Cl4O4- and a molecular weight of 342.97 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-prop-2-enoxycarbonylbenzoate.

Molecular Properties

Compound Name2,3,4,5-tetrachloro-6-prop-2-enoxycarbonylbenzoate
PubChem CID20504076
Molecular FormulaC11H5Cl4O4-
Molecular Weight342.97 g/mol
Exact Mass340.89
IUPAC Name2,3,4,5-tetrachloro-6-prop-2-enoxycarbonylbenzoate
SMILESC=CCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)[O-]
InChIInChI=1S/C11H6Cl4O4/c1-2-3-19-11(18)5-4(10(16)17)6(12)8(14)9(15)7(5)13/h2H,1,3H2,(H,16,17)/p-1
InChIKeyPKPWHWSEFOJGEV-UHFFFAOYSA-M
XLogP3.01
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.97
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrachloro-6-prop-2-enoxycarbonylbenzoate?
The IUPAC name of 2,3,4,5-tetrachloro-6-prop-2-enoxycarbonylbenzoate (CID 20504076) is 2,3,4,5-tetrachloro-6-prop-2-enoxycarbonylbenzoate.
What is the SMILES notation for 2,3,4,5-tetrachloro-6-prop-2-enoxycarbonylbenzoate?
The canonical SMILES for 2,3,4,5-tetrachloro-6-prop-2-enoxycarbonylbenzoate is C=CCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)[O-].
What is the InChIKey of 2,3,4,5-tetrachloro-6-prop-2-enoxycarbonylbenzoate?
The InChIKey is PKPWHWSEFOJGEV-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H6Cl4O4/c1-2-3-19-11(18)5-4(10(16)17)6(12)8(14)9(15)7(5)13/h2H,1,3H2,(H,16,17)/p-1.
What are the key properties of 2,3,4,5-tetrachloro-6-prop-2-enoxycarbonylbenzoate?
2,3,4,5-tetrachloro-6-prop-2-enoxycarbonylbenzoate has a molecular weight of 342.97 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrachloro-6-prop-2-enoxycarbonylbenzoate is sourced from PubChem (CID 20504076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).