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

C11H3Cl4O4- — CID 7038245

IUPAC2,3,4,5-tetrachloro-6-prop-2-ynoxycarbonylbenzoate
SMILESC#CCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)[O-]
InChIInChI=1S/C11H4Cl4O4/c1-2-3-19-11(18)5-4(10(16)17)6(12)8(14)9(15)7(5)13/h1H,3H2,(H,16,17)/p-1
InChIKeyJGBRPRYPEQOKBK-UHFFFAOYSA-M
MW340.95 g/mol
LogP2.45
Rot. Bonds3

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

2,3,4,5-tetrachloro-6-prop-2-ynoxycarbonylbenzoate (PubChem CID 7038245) has the molecular formula C11H3Cl4O4- and a molecular weight of 340.95 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-prop-2-ynoxycarbonylbenzoate.

Molecular Properties

Compound Name2,3,4,5-tetrachloro-6-prop-2-ynoxycarbonylbenzoate
PubChem CID7038245
Molecular FormulaC11H3Cl4O4-
Molecular Weight340.95 g/mol
Exact Mass338.88
IUPAC Name2,3,4,5-tetrachloro-6-prop-2-ynoxycarbonylbenzoate
SMILESC#CCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)[O-]
InChIInChI=1S/C11H4Cl4O4/c1-2-3-19-11(18)5-4(10(16)17)6(12)8(14)9(15)7(5)13/h1H,3H2,(H,16,17)/p-1
InChIKeyJGBRPRYPEQOKBK-UHFFFAOYSA-M
XLogP2.45
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.95
LogP ≤ 52.45
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrachloro-6-prop-2-ynoxycarbonylbenzoate?
The IUPAC name of 2,3,4,5-tetrachloro-6-prop-2-ynoxycarbonylbenzoate (CID 7038245) is 2,3,4,5-tetrachloro-6-prop-2-ynoxycarbonylbenzoate.
What is the SMILES notation for 2,3,4,5-tetrachloro-6-prop-2-ynoxycarbonylbenzoate?
The canonical SMILES for 2,3,4,5-tetrachloro-6-prop-2-ynoxycarbonylbenzoate 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-ynoxycarbonylbenzoate?
The InChIKey is JGBRPRYPEQOKBK-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H4Cl4O4/c1-2-3-19-11(18)5-4(10(16)17)6(12)8(14)9(15)7(5)13/h1H,3H2,(H,16,17)/p-1.
What are the key properties of 2,3,4,5-tetrachloro-6-prop-2-ynoxycarbonylbenzoate?
2,3,4,5-tetrachloro-6-prop-2-ynoxycarbonylbenzoate has a molecular weight of 340.95 g/mol, XLogP of 2.45, 3 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-ynoxycarbonylbenzoate is sourced from PubChem (CID 7038245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).