[2-(3,5-dichloroanilino)-2-oxoethyl] cyclohexanecarboxylate

C15H17Cl2NO3 — CID 725049

IUPAC[2-(3,5-dichloroanilino)-2-oxoethyl] cyclohexanecarboxylate
SMILESO=C(COC(=O)C1CCCCC1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C15H17Cl2NO3/c16-11-6-12(17)8-13(7-11)18-14(19)9-21-15(20)10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H,18,19)
InChIKeyOLRDMBFJTRGPOP-UHFFFAOYSA-N
MW330.21 g/mol
LogP4.06
Rot. Bonds4

About [2-(3,5-dichloroanilino)-2-oxoethyl] cyclohexanecarboxylate

[2-(3,5-dichloroanilino)-2-oxoethyl] cyclohexanecarboxylate (PubChem CID 725049) has the molecular formula C15H17Cl2NO3 and a molecular weight of 330.21 g/mol. Its IUPAC name is [2-(3,5-dichloroanilino)-2-oxoethyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[2-(3,5-dichloroanilino)-2-oxoethyl] cyclohexanecarboxylate
PubChem CID725049
Molecular FormulaC15H17Cl2NO3
Molecular Weight330.21 g/mol
Exact Mass329.06
IUPAC Name[2-(3,5-dichloroanilino)-2-oxoethyl] cyclohexanecarboxylate
SMILESO=C(COC(=O)C1CCCCC1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C15H17Cl2NO3/c16-11-6-12(17)8-13(7-11)18-14(19)9-21-15(20)10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H,18,19)
InChIKeyOLRDMBFJTRGPOP-UHFFFAOYSA-N
XLogP4.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dichloroanilino)-2-oxoethyl] cyclohexanecarboxylate?
The IUPAC name of [2-(3,5-dichloroanilino)-2-oxoethyl] cyclohexanecarboxylate (CID 725049) is [2-(3,5-dichloroanilino)-2-oxoethyl] cyclohexanecarboxylate.
What is the SMILES notation for [2-(3,5-dichloroanilino)-2-oxoethyl] cyclohexanecarboxylate?
The canonical SMILES for [2-(3,5-dichloroanilino)-2-oxoethyl] cyclohexanecarboxylate is O=C(COC(=O)C1CCCCC1)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of [2-(3,5-dichloroanilino)-2-oxoethyl] cyclohexanecarboxylate?
The InChIKey is OLRDMBFJTRGPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2NO3/c16-11-6-12(17)8-13(7-11)18-14(19)9-21-15(20)10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H,18,19).
What are the key properties of [2-(3,5-dichloroanilino)-2-oxoethyl] cyclohexanecarboxylate?
[2-(3,5-dichloroanilino)-2-oxoethyl] cyclohexanecarboxylate has a molecular weight of 330.21 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dichloroanilino)-2-oxoethyl] cyclohexanecarboxylate is sourced from PubChem (CID 725049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).