[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate

C17H20ClFN2O4 — CID 2417969

IUPAC[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
SMILESO=C(COC(=O)CNC(=O)C1CCCCC1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H20ClFN2O4/c18-13-8-12(6-7-14(13)19)21-15(22)10-25-16(23)9-20-17(24)11-4-2-1-3-5-11/h6-8,11H,1-5,9-10H2,(H,20,24)(H,21,22)
InChIKeySYRGYMPUNIRNHW-UHFFFAOYSA-N
MW370.81 g/mol
LogP2.66
Rot. Bonds6

About [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate (PubChem CID 2417969) has the molecular formula C17H20ClFN2O4 and a molecular weight of 370.81 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate.

Molecular Properties

Compound Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
PubChem CID2417969
Molecular FormulaC17H20ClFN2O4
Molecular Weight370.81 g/mol
Exact Mass370.11
IUPAC Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
SMILESO=C(COC(=O)CNC(=O)C1CCCCC1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H20ClFN2O4/c18-13-8-12(6-7-14(13)19)21-15(22)10-25-16(23)9-20-17(24)11-4-2-1-3-5-11/h6-8,11H,1-5,9-10H2,(H,20,24)(H,21,22)
InChIKeySYRGYMPUNIRNHW-UHFFFAOYSA-N
XLogP2.66
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.81
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate?
The IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate (CID 2417969) is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate.
What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate?
The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate is O=C(COC(=O)CNC(=O)C1CCCCC1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate?
The InChIKey is SYRGYMPUNIRNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2O4/c18-13-8-12(6-7-14(13)19)21-15(22)10-25-16(23)9-20-17(24)11-4-2-1-3-5-11/h6-8,11H,1-5,9-10H2,(H,20,24)(H,21,22).
What are the key properties of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate?
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate has a molecular weight of 370.81 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate is sourced from PubChem (CID 2417969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).