2-[6-(2-chloro-4-pyrimidin-2-yloxyphenoxy)naphthalen-2-yl]acetaldehyde

C22H15ClN2O3 — CID 87565351

IUPAC2-[6-(2-chloro-4-pyrimidin-2-yloxyphenoxy)naphthalen-2-yl]acetaldehyde
SMILESO=CCc1ccc2cc(Oc3ccc(Oc4ncccn4)cc3Cl)ccc2c1
InChIInChI=1S/C22H15ClN2O3/c23-20-14-19(28-22-24-9-1-10-25-22)6-7-21(20)27-18-5-4-16-12-15(8-11-26)2-3-17(16)13-18/h1-7,9-14H,8H2
InChIKeyIWWYFGJDYHBZNW-UHFFFAOYSA-N
MW390.83 g/mol
LogP5.61
Rot. Bonds6

About 2-[6-(2-chloro-4-pyrimidin-2-yloxyphenoxy)naphthalen-2-yl]acetaldehyde

2-[6-(2-chloro-4-pyrimidin-2-yloxyphenoxy)naphthalen-2-yl]acetaldehyde (PubChem CID 87565351) has the molecular formula C22H15ClN2O3 and a molecular weight of 390.83 g/mol. Its IUPAC name is 2-[6-(2-chloro-4-pyrimidin-2-yloxyphenoxy)naphthalen-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[6-(2-chloro-4-pyrimidin-2-yloxyphenoxy)naphthalen-2-yl]acetaldehyde
PubChem CID87565351
Molecular FormulaC22H15ClN2O3
Molecular Weight390.83 g/mol
Exact Mass390.08
IUPAC Name2-[6-(2-chloro-4-pyrimidin-2-yloxyphenoxy)naphthalen-2-yl]acetaldehyde
SMILESO=CCc1ccc2cc(Oc3ccc(Oc4ncccn4)cc3Cl)ccc2c1
InChIInChI=1S/C22H15ClN2O3/c23-20-14-19(28-22-24-9-1-10-25-22)6-7-21(20)27-18-5-4-16-12-15(8-11-26)2-3-17(16)13-18/h1-7,9-14H,8H2
InChIKeyIWWYFGJDYHBZNW-UHFFFAOYSA-N
XLogP5.61
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.83
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-chloro-4-pyrimidin-2-yloxyphenoxy)naphthalen-2-yl]acetaldehyde?
The IUPAC name of 2-[6-(2-chloro-4-pyrimidin-2-yloxyphenoxy)naphthalen-2-yl]acetaldehyde (CID 87565351) is 2-[6-(2-chloro-4-pyrimidin-2-yloxyphenoxy)naphthalen-2-yl]acetaldehyde.
What is the SMILES notation for 2-[6-(2-chloro-4-pyrimidin-2-yloxyphenoxy)naphthalen-2-yl]acetaldehyde?
The canonical SMILES for 2-[6-(2-chloro-4-pyrimidin-2-yloxyphenoxy)naphthalen-2-yl]acetaldehyde is O=CCc1ccc2cc(Oc3ccc(Oc4ncccn4)cc3Cl)ccc2c1.
What is the InChIKey of 2-[6-(2-chloro-4-pyrimidin-2-yloxyphenoxy)naphthalen-2-yl]acetaldehyde?
The InChIKey is IWWYFGJDYHBZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2O3/c23-20-14-19(28-22-24-9-1-10-25-22)6-7-21(20)27-18-5-4-16-12-15(8-11-26)2-3-17(16)13-18/h1-7,9-14H,8H2.
What are the key properties of 2-[6-(2-chloro-4-pyrimidin-2-yloxyphenoxy)naphthalen-2-yl]acetaldehyde?
2-[6-(2-chloro-4-pyrimidin-2-yloxyphenoxy)naphthalen-2-yl]acetaldehyde has a molecular weight of 390.83 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-chloro-4-pyrimidin-2-yloxyphenoxy)naphthalen-2-yl]acetaldehyde is sourced from PubChem (CID 87565351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).