2-[3-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]phenyl]-4,5-bis(4-methoxyphenyl)-1,3-oxazole

C36H28N4O4 — CID 132578462

IUPAC2-[3-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]phenyl]-4,5-bis(4-methoxyphenyl)-1,3-oxazole
SMILESCOc1ccc(-c2nc(-c3cccc(-n4cc(-c5ccc6cc(OC)ccc6c5)nn4)c3)oc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C36H28N4O4/c1-41-30-14-9-23(10-15-30)34-35(24-11-16-31(42-2)17-12-24)44-36(37-34)28-5-4-6-29(20-28)40-22-33(38-39-40)27-8-7-26-21-32(43-3)18-13-25(26)19-27/h4-22H,1-3H3
InChIKeyPMFPXPREGPKXQY-UHFFFAOYSA-N
MW580.64 g/mol
LogP8.10
Rot. Bonds8

About 2-[3-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]phenyl]-4,5-bis(4-methoxyphenyl)-1,3-oxazole

2-[3-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]phenyl]-4,5-bis(4-methoxyphenyl)-1,3-oxazole (PubChem CID 132578462) has the molecular formula C36H28N4O4 and a molecular weight of 580.64 g/mol. Its IUPAC name is 2-[3-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]phenyl]-4,5-bis(4-methoxyphenyl)-1,3-oxazole.

Molecular Properties

Compound Name2-[3-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]phenyl]-4,5-bis(4-methoxyphenyl)-1,3-oxazole
PubChem CID132578462
Molecular FormulaC36H28N4O4
Molecular Weight580.64 g/mol
Exact Mass580.21
IUPAC Name2-[3-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]phenyl]-4,5-bis(4-methoxyphenyl)-1,3-oxazole
SMILESCOc1ccc(-c2nc(-c3cccc(-n4cc(-c5ccc6cc(OC)ccc6c5)nn4)c3)oc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C36H28N4O4/c1-41-30-14-9-23(10-15-30)34-35(24-11-16-31(42-2)17-12-24)44-36(37-34)28-5-4-6-29(20-28)40-22-33(38-39-40)27-8-7-26-21-32(43-3)18-13-25(26)19-27/h4-22H,1-3H3
InChIKeyPMFPXPREGPKXQY-UHFFFAOYSA-N
XLogP8.10
TPSA84.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.64
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]phenyl]-4,5-bis(4-methoxyphenyl)-1,3-oxazole?
The IUPAC name of 2-[3-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]phenyl]-4,5-bis(4-methoxyphenyl)-1,3-oxazole (CID 132578462) is 2-[3-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]phenyl]-4,5-bis(4-methoxyphenyl)-1,3-oxazole.
What is the SMILES notation for 2-[3-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]phenyl]-4,5-bis(4-methoxyphenyl)-1,3-oxazole?
The canonical SMILES for 2-[3-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]phenyl]-4,5-bis(4-methoxyphenyl)-1,3-oxazole is COc1ccc(-c2nc(-c3cccc(-n4cc(-c5ccc6cc(OC)ccc6c5)nn4)c3)oc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[3-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]phenyl]-4,5-bis(4-methoxyphenyl)-1,3-oxazole?
The InChIKey is PMFPXPREGPKXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N4O4/c1-41-30-14-9-23(10-15-30)34-35(24-11-16-31(42-2)17-12-24)44-36(37-34)28-5-4-6-29(20-28)40-22-33(38-39-40)27-8-7-26-21-32(43-3)18-13-25(26)19-27/h4-22H,1-3H3.
What are the key properties of 2-[3-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]phenyl]-4,5-bis(4-methoxyphenyl)-1,3-oxazole?
2-[3-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]phenyl]-4,5-bis(4-methoxyphenyl)-1,3-oxazole has a molecular weight of 580.64 g/mol, XLogP of 8.10, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]phenyl]-4,5-bis(4-methoxyphenyl)-1,3-oxazole is sourced from PubChem (CID 132578462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).