N-[1-(4-chlorophenoxy)-2-cyanopropan-2-yl]-2-(2-chlorophenyl)pent-4-ynamide

C21H18Cl2N2O2 — CID 91061097

IUPACN-[1-(4-chlorophenoxy)-2-cyanopropan-2-yl]-2-(2-chlorophenyl)pent-4-ynamide
SMILESC#CCC(C(=O)NC(C)(C#N)COc1ccc(Cl)cc1)c1ccccc1Cl
InChIInChI=1S/C21H18Cl2N2O2/c1-3-6-18(17-7-4-5-8-19(17)23)20(26)25-21(2,13-24)14-27-16-11-9-15(22)10-12-16/h1,4-5,7-12,18H,6,14H2,2H3,(H,25,26)
InChIKeyAZYVEOJLDFFVGZ-UHFFFAOYSA-N
MW401.29 g/mol
LogP4.58
Rot. Bonds7

About N-[1-(4-chlorophenoxy)-2-cyanopropan-2-yl]-2-(2-chlorophenyl)pent-4-ynamide

N-[1-(4-chlorophenoxy)-2-cyanopropan-2-yl]-2-(2-chlorophenyl)pent-4-ynamide (PubChem CID 91061097) has the molecular formula C21H18Cl2N2O2 and a molecular weight of 401.29 g/mol. Its IUPAC name is N-[1-(4-chlorophenoxy)-2-cyanopropan-2-yl]-2-(2-chlorophenyl)pent-4-ynamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenoxy)-2-cyanopropan-2-yl]-2-(2-chlorophenyl)pent-4-ynamide
PubChem CID91061097
Molecular FormulaC21H18Cl2N2O2
Molecular Weight401.29 g/mol
Exact Mass400.07
IUPAC NameN-[1-(4-chlorophenoxy)-2-cyanopropan-2-yl]-2-(2-chlorophenyl)pent-4-ynamide
SMILESC#CCC(C(=O)NC(C)(C#N)COc1ccc(Cl)cc1)c1ccccc1Cl
InChIInChI=1S/C21H18Cl2N2O2/c1-3-6-18(17-7-4-5-8-19(17)23)20(26)25-21(2,13-24)14-27-16-11-9-15(22)10-12-16/h1,4-5,7-12,18H,6,14H2,2H3,(H,25,26)
InChIKeyAZYVEOJLDFFVGZ-UHFFFAOYSA-N
XLogP4.58
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenoxy)-2-cyanopropan-2-yl]-2-(2-chlorophenyl)pent-4-ynamide?
The IUPAC name of N-[1-(4-chlorophenoxy)-2-cyanopropan-2-yl]-2-(2-chlorophenyl)pent-4-ynamide (CID 91061097) is N-[1-(4-chlorophenoxy)-2-cyanopropan-2-yl]-2-(2-chlorophenyl)pent-4-ynamide.
What is the SMILES notation for N-[1-(4-chlorophenoxy)-2-cyanopropan-2-yl]-2-(2-chlorophenyl)pent-4-ynamide?
The canonical SMILES for N-[1-(4-chlorophenoxy)-2-cyanopropan-2-yl]-2-(2-chlorophenyl)pent-4-ynamide is C#CCC(C(=O)NC(C)(C#N)COc1ccc(Cl)cc1)c1ccccc1Cl.
What is the InChIKey of N-[1-(4-chlorophenoxy)-2-cyanopropan-2-yl]-2-(2-chlorophenyl)pent-4-ynamide?
The InChIKey is AZYVEOJLDFFVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O2/c1-3-6-18(17-7-4-5-8-19(17)23)20(26)25-21(2,13-24)14-27-16-11-9-15(22)10-12-16/h1,4-5,7-12,18H,6,14H2,2H3,(H,25,26).
What are the key properties of N-[1-(4-chlorophenoxy)-2-cyanopropan-2-yl]-2-(2-chlorophenyl)pent-4-ynamide?
N-[1-(4-chlorophenoxy)-2-cyanopropan-2-yl]-2-(2-chlorophenyl)pent-4-ynamide has a molecular weight of 401.29 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenoxy)-2-cyanopropan-2-yl]-2-(2-chlorophenyl)pent-4-ynamide is sourced from PubChem (CID 91061097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).