2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]-N-(2,2-dihydroxythiolan-3-yl)acetamide

C19H16Cl2N2O5S — CID 69160196

IUPAC2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]-N-(2,2-dihydroxythiolan-3-yl)acetamide
SMILESN#Cc1cc(Cl)cc(Oc2cc(Cl)cc(OCC(=O)NC3CCSC3(O)O)c2)c1
InChIInChI=1S/C19H16Cl2N2O5S/c20-12-3-11(9-22)4-15(6-12)28-16-7-13(21)5-14(8-16)27-10-18(24)23-17-1-2-29-19(17,25)26/h3-8,17,25-26H,1-2,10H2,(H,23,24)
InChIKeyJRMBYBGEMJKQKQ-UHFFFAOYSA-N
MW455.32 g/mol
LogP3.30
Rot. Bonds6

About 2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]-N-(2,2-dihydroxythiolan-3-yl)acetamide

2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]-N-(2,2-dihydroxythiolan-3-yl)acetamide (PubChem CID 69160196) has the molecular formula C19H16Cl2N2O5S and a molecular weight of 455.32 g/mol. Its IUPAC name is 2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]-N-(2,2-dihydroxythiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]-N-(2,2-dihydroxythiolan-3-yl)acetamide
PubChem CID69160196
Molecular FormulaC19H16Cl2N2O5S
Molecular Weight455.32 g/mol
Exact Mass454.02
IUPAC Name2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]-N-(2,2-dihydroxythiolan-3-yl)acetamide
SMILESN#Cc1cc(Cl)cc(Oc2cc(Cl)cc(OCC(=O)NC3CCSC3(O)O)c2)c1
InChIInChI=1S/C19H16Cl2N2O5S/c20-12-3-11(9-22)4-15(6-12)28-16-7-13(21)5-14(8-16)27-10-18(24)23-17-1-2-29-19(17,25)26/h3-8,17,25-26H,1-2,10H2,(H,23,24)
InChIKeyJRMBYBGEMJKQKQ-UHFFFAOYSA-N
XLogP3.30
TPSA111.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.32
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-dichlorophenoxy)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11906049
3H-benzimidazol-5-amine;N-(3H-benzimidazol-5-yl)-2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]acetamide
CID 159938899
2-(4-chlorophenoxy)-N-[1-(cyanomethyl)piperidin-4-yl]acetamide
CID 63627311
2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl chloride
CID 21079734
2-(4-chlorophenoxy)-N-(2-cyanocyclopentyl)acetamide
CID 62962340
2-(3,5-dichlorophenoxy)-N-(1-methyl-2-oxopyrrolidin-3-yl)acetamide
CID 71994594
2-(4-cyano-2,6-dimethylphenoxy)-N-cyclopentylacetamide
CID 65473029
2-(3,5-dichlorophenoxy)-N-methylacetamide
CID 7848470
3-chloro-5-[(2,6-difluoro-4-pyridinyl)oxy]benzonitrile
CID 68513130
2-(4-chlorophenoxy)-N-cyclooctylacetamide
CID 875180
2-(4-chlorophenoxy)-N-[3-[[2-(4-chlorophenoxy)acetyl]amino]cyclopentyl]acetamide
CID 177253885
2-(4-cyano-2,6-dimethylphenoxy)-N-cyclohexylacetamide
CID 65470752

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]-N-(2,2-dihydroxythiolan-3-yl)acetamide?
The IUPAC name of 2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]-N-(2,2-dihydroxythiolan-3-yl)acetamide (CID 69160196) is 2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]-N-(2,2-dihydroxythiolan-3-yl)acetamide.
What is the SMILES notation for 2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]-N-(2,2-dihydroxythiolan-3-yl)acetamide?
The canonical SMILES for 2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]-N-(2,2-dihydroxythiolan-3-yl)acetamide is N#Cc1cc(Cl)cc(Oc2cc(Cl)cc(OCC(=O)NC3CCSC3(O)O)c2)c1.
What is the InChIKey of 2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]-N-(2,2-dihydroxythiolan-3-yl)acetamide?
The InChIKey is JRMBYBGEMJKQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O5S/c20-12-3-11(9-22)4-15(6-12)28-16-7-13(21)5-14(8-16)27-10-18(24)23-17-1-2-29-19(17,25)26/h3-8,17,25-26H,1-2,10H2,(H,23,24).
What are the key properties of 2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]-N-(2,2-dihydroxythiolan-3-yl)acetamide?
2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]-N-(2,2-dihydroxythiolan-3-yl)acetamide has a molecular weight of 455.32 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]-N-(2,2-dihydroxythiolan-3-yl)acetamide is sourced from PubChem (CID 69160196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).