2-[2,6-dichloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]phenoxy]-N,N-dimethylacetamide

C17H17Cl2NO5 — CID 58403523

IUPAC2-[2,6-dichloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]phenoxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)COc1c(Cl)ccc(C(O)=C2C(=O)CCCC2=O)c1Cl
InChIInChI=1S/C17H17Cl2NO5/c1-20(2)13(23)8-25-17-10(18)7-6-9(15(17)19)16(24)14-11(21)4-3-5-12(14)22/h6-7,24H,3-5,8H2,1-2H3
InChIKeyAOQXRFPEOGFMOO-UHFFFAOYSA-N
MW386.23 g/mol
LogP3.05
Rot. Bonds4

About 2-[2,6-dichloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]phenoxy]-N,N-dimethylacetamide

2-[2,6-dichloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]phenoxy]-N,N-dimethylacetamide (PubChem CID 58403523) has the molecular formula C17H17Cl2NO5 and a molecular weight of 386.23 g/mol. Its IUPAC name is 2-[2,6-dichloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]phenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[2,6-dichloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]phenoxy]-N,N-dimethylacetamide
PubChem CID58403523
Molecular FormulaC17H17Cl2NO5
Molecular Weight386.23 g/mol
Exact Mass385.05
IUPAC Name2-[2,6-dichloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]phenoxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)COc1c(Cl)ccc(C(O)=C2C(=O)CCCC2=O)c1Cl
InChIInChI=1S/C17H17Cl2NO5/c1-20(2)13(23)8-25-17-10(18)7-6-9(15(17)19)16(24)14-11(21)4-3-5-12(14)22/h6-7,24H,3-5,8H2,1-2H3
InChIKeyAOQXRFPEOGFMOO-UHFFFAOYSA-N
XLogP3.05
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.23
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]phenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[2,6-dichloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]phenoxy]-N,N-dimethylacetamide (CID 58403523) is 2-[2,6-dichloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]phenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[2,6-dichloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]phenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[2,6-dichloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]phenoxy]-N,N-dimethylacetamide is CN(C)C(=O)COc1c(Cl)ccc(C(O)=C2C(=O)CCCC2=O)c1Cl.
What is the InChIKey of 2-[2,6-dichloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]phenoxy]-N,N-dimethylacetamide?
The InChIKey is AOQXRFPEOGFMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO5/c1-20(2)13(23)8-25-17-10(18)7-6-9(15(17)19)16(24)14-11(21)4-3-5-12(14)22/h6-7,24H,3-5,8H2,1-2H3.
What are the key properties of 2-[2,6-dichloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]phenoxy]-N,N-dimethylacetamide?
2-[2,6-dichloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]phenoxy]-N,N-dimethylacetamide has a molecular weight of 386.23 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]phenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 58403523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).