[(4-cyanophenyl)-naphthalen-2-ylmethyl] 2-phenylacetate

C26H19NO2 — CID 101223844

IUPAC[(4-cyanophenyl)-naphthalen-2-ylmethyl] 2-phenylacetate
SMILESN#Cc1ccc(C(OC(=O)Cc2ccccc2)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C26H19NO2/c27-18-20-10-12-22(13-11-20)26(29-25(28)16-19-6-2-1-3-7-19)24-15-14-21-8-4-5-9-23(21)17-24/h1-15,17,26H,16H2
InChIKeyJYFGUDJMJPWFJS-UHFFFAOYSA-N
MW377.44 g/mol
LogP5.59
Rot. Bonds5

About [(4-cyanophenyl)-naphthalen-2-ylmethyl] 2-phenylacetate

[(4-cyanophenyl)-naphthalen-2-ylmethyl] 2-phenylacetate (PubChem CID 101223844) has the molecular formula C26H19NO2 and a molecular weight of 377.44 g/mol. Its IUPAC name is [(4-cyanophenyl)-naphthalen-2-ylmethyl] 2-phenylacetate.

Molecular Properties

Compound Name[(4-cyanophenyl)-naphthalen-2-ylmethyl] 2-phenylacetate
PubChem CID101223844
Molecular FormulaC26H19NO2
Molecular Weight377.44 g/mol
Exact Mass377.14
IUPAC Name[(4-cyanophenyl)-naphthalen-2-ylmethyl] 2-phenylacetate
SMILESN#Cc1ccc(C(OC(=O)Cc2ccccc2)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C26H19NO2/c27-18-20-10-12-22(13-11-20)26(29-25(28)16-19-6-2-1-3-7-19)24-15-14-21-8-4-5-9-23(21)17-24/h1-15,17,26H,16H2
InChIKeyJYFGUDJMJPWFJS-UHFFFAOYSA-N
XLogP5.59
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.44
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(4-cyanophenyl)-naphthalen-2-ylmethyl] 2-phenylacetate?
The IUPAC name of [(4-cyanophenyl)-naphthalen-2-ylmethyl] 2-phenylacetate (CID 101223844) is [(4-cyanophenyl)-naphthalen-2-ylmethyl] 2-phenylacetate.
What is the SMILES notation for [(4-cyanophenyl)-naphthalen-2-ylmethyl] 2-phenylacetate?
The canonical SMILES for [(4-cyanophenyl)-naphthalen-2-ylmethyl] 2-phenylacetate is N#Cc1ccc(C(OC(=O)Cc2ccccc2)c2ccc3ccccc3c2)cc1.
What is the InChIKey of [(4-cyanophenyl)-naphthalen-2-ylmethyl] 2-phenylacetate?
The InChIKey is JYFGUDJMJPWFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO2/c27-18-20-10-12-22(13-11-20)26(29-25(28)16-19-6-2-1-3-7-19)24-15-14-21-8-4-5-9-23(21)17-24/h1-15,17,26H,16H2.
What are the key properties of [(4-cyanophenyl)-naphthalen-2-ylmethyl] 2-phenylacetate?
[(4-cyanophenyl)-naphthalen-2-ylmethyl] 2-phenylacetate has a molecular weight of 377.44 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-cyanophenyl)-naphthalen-2-ylmethyl] 2-phenylacetate is sourced from PubChem (CID 101223844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).