(2,6-dichloro-4-isocyanophenyl) 2-(2,4-dichlorophenoxy)acetate

C15H7Cl4NO3 — CID 140769772

IUPAC(2,6-dichloro-4-isocyanophenyl) 2-(2,4-dichlorophenoxy)acetate
SMILES[C-]#[N+]c1cc(Cl)c(OC(=O)COc2ccc(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C15H7Cl4NO3/c1-20-9-5-11(18)15(12(19)6-9)23-14(21)7-22-13-3-2-8(16)4-10(13)17/h2-6H,7H2
InChIKeyKWYIVCMCROTZFW-UHFFFAOYSA-N
MW391.04 g/mol
LogP5.84
Rot. Bonds4

About (2,6-dichloro-4-isocyanophenyl) 2-(2,4-dichlorophenoxy)acetate

(2,6-dichloro-4-isocyanophenyl) 2-(2,4-dichlorophenoxy)acetate (PubChem CID 140769772) has the molecular formula C15H7Cl4NO3 and a molecular weight of 391.04 g/mol. Its IUPAC name is (2,6-dichloro-4-isocyanophenyl) 2-(2,4-dichlorophenoxy)acetate.

Molecular Properties

Compound Name(2,6-dichloro-4-isocyanophenyl) 2-(2,4-dichlorophenoxy)acetate
PubChem CID140769772
Molecular FormulaC15H7Cl4NO3
Molecular Weight391.04 g/mol
Exact Mass388.92
IUPAC Name(2,6-dichloro-4-isocyanophenyl) 2-(2,4-dichlorophenoxy)acetate
SMILES[C-]#[N+]c1cc(Cl)c(OC(=O)COc2ccc(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C15H7Cl4NO3/c1-20-9-5-11(18)15(12(19)6-9)23-14(21)7-22-13-3-2-8(16)4-10(13)17/h2-6H,7H2
InChIKeyKWYIVCMCROTZFW-UHFFFAOYSA-N
XLogP5.84
TPSA39.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.04
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,6-dichloro-4-isocyanophenyl) 2-(2,4-dichlorophenoxy)acetate?
The IUPAC name of (2,6-dichloro-4-isocyanophenyl) 2-(2,4-dichlorophenoxy)acetate (CID 140769772) is (2,6-dichloro-4-isocyanophenyl) 2-(2,4-dichlorophenoxy)acetate.
What is the SMILES notation for (2,6-dichloro-4-isocyanophenyl) 2-(2,4-dichlorophenoxy)acetate?
The canonical SMILES for (2,6-dichloro-4-isocyanophenyl) 2-(2,4-dichlorophenoxy)acetate is [C-]#[N+]c1cc(Cl)c(OC(=O)COc2ccc(Cl)cc2Cl)c(Cl)c1.
What is the InChIKey of (2,6-dichloro-4-isocyanophenyl) 2-(2,4-dichlorophenoxy)acetate?
The InChIKey is KWYIVCMCROTZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7Cl4NO3/c1-20-9-5-11(18)15(12(19)6-9)23-14(21)7-22-13-3-2-8(16)4-10(13)17/h2-6H,7H2.
What are the key properties of (2,6-dichloro-4-isocyanophenyl) 2-(2,4-dichlorophenoxy)acetate?
(2,6-dichloro-4-isocyanophenyl) 2-(2,4-dichlorophenoxy)acetate has a molecular weight of 391.04 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichloro-4-isocyanophenyl) 2-(2,4-dichlorophenoxy)acetate is sourced from PubChem (CID 140769772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).