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

C29H20Cl2N4O2 — CID 134148408

IUPAC4,5-bis(4-chlorophenyl)-2-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]-1,3-oxazole
SMILESCOc1ccc2cc(-c3cn(Cc4nc(-c5ccc(Cl)cc5)c(-c5ccc(Cl)cc5)o4)nn3)ccc2c1
InChIInChI=1S/C29H20Cl2N4O2/c1-36-25-13-8-20-14-22(3-2-21(20)15-25)26-16-35(34-33-26)17-27-32-28(18-4-9-23(30)10-5-18)29(37-27)19-6-11-24(31)12-7-19/h2-16H,17H2,1H3
InChIKeyOGIYAXBKEDFFRO-UHFFFAOYSA-N
MW527.41 g/mol
LogP7.78
Rot. Bonds6

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

4,5-bis(4-chlorophenyl)-2-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]-1,3-oxazole (PubChem CID 134148408) has the molecular formula C29H20Cl2N4O2 and a molecular weight of 527.41 g/mol. Its IUPAC name is 4,5-bis(4-chlorophenyl)-2-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]-1,3-oxazole.

Molecular Properties

Compound Name4,5-bis(4-chlorophenyl)-2-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]-1,3-oxazole
PubChem CID134148408
Molecular FormulaC29H20Cl2N4O2
Molecular Weight527.41 g/mol
Exact Mass526.10
IUPAC Name4,5-bis(4-chlorophenyl)-2-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]-1,3-oxazole
SMILESCOc1ccc2cc(-c3cn(Cc4nc(-c5ccc(Cl)cc5)c(-c5ccc(Cl)cc5)o4)nn3)ccc2c1
InChIInChI=1S/C29H20Cl2N4O2/c1-36-25-13-8-20-14-22(3-2-21(20)15-25)26-16-35(34-33-26)17-27-32-28(18-4-9-23(30)10-5-18)29(37-27)19-6-11-24(31)12-7-19/h2-16H,17H2,1H3
InChIKeyOGIYAXBKEDFFRO-UHFFFAOYSA-N
XLogP7.78
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.41
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-[4-(6-Methoxynaphthalen-2-yl)triazol-1-yl]phenyl]sulfinylmethyl]-4,5-diphenyl-1,3-oxazole
CID 155519743
2-[3-[4-(6-Methoxynaphthalen-2-yl)triazol-1-yl]phenyl]-4,5-bis(4-methoxyphenyl)-1,3-oxazole
CID 132578462
4,5-Bis(4-chlorophenyl)-2-[4-[4-(2-methoxyphenyl)triazol-1-yl]phenyl]-1,3-oxazole
CID 134131933
4,5-Bis(4-bromophenyl)-2-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]-1,3-oxazole
CID 134133667
4,5-Bis(4-chlorophenyl)-2-[4-(4-pyridin-3-yltriazol-1-yl)phenyl]-1,3-oxazole
CID 134134263
2-[[4-(4-Phenoxyphenyl)triazol-1-yl]methyl]-4,5-diphenyl-1,3-oxazole
CID 134138399
4,5-Bis(4-chlorophenyl)-2-[(4-pyridin-3-yltriazol-1-yl)methyl]-1,3-oxazole
CID 134139487
2-[[4-(4-Pentylphenyl)triazol-1-yl]methyl]-4,5-diphenyl-1,3-oxazole
CID 134141566
4,5-Bis(4-chlorophenyl)-2-[[4-(2-methoxyphenyl)triazol-1-yl]methyl]-1,3-oxazole
CID 134141986
2-[[4-(2-Methylphenyl)triazol-1-yl]methyl]-4,5-diphenyl-1,3-oxazole
CID 134142144
4,5-Bis(4-fluorophenyl)-2-[4-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]phenyl]-1,3-oxazole
CID 134143000
4,5-Bis(4-chlorophenyl)-2-[[4-(3-fluorophenyl)triazol-1-yl]methyl]-1,3-oxazole
CID 134144154

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-chlorophenyl)-2-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]-1,3-oxazole?
The IUPAC name of 4,5-bis(4-chlorophenyl)-2-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]-1,3-oxazole (CID 134148408) is 4,5-bis(4-chlorophenyl)-2-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]-1,3-oxazole.
What is the SMILES notation for 4,5-bis(4-chlorophenyl)-2-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]-1,3-oxazole?
The canonical SMILES for 4,5-bis(4-chlorophenyl)-2-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]-1,3-oxazole is COc1ccc2cc(-c3cn(Cc4nc(-c5ccc(Cl)cc5)c(-c5ccc(Cl)cc5)o4)nn3)ccc2c1.
What is the InChIKey of 4,5-bis(4-chlorophenyl)-2-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]-1,3-oxazole?
The InChIKey is OGIYAXBKEDFFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Cl2N4O2/c1-36-25-13-8-20-14-22(3-2-21(20)15-25)26-16-35(34-33-26)17-27-32-28(18-4-9-23(30)10-5-18)29(37-27)19-6-11-24(31)12-7-19/h2-16H,17H2,1H3.
What are the key properties of 4,5-bis(4-chlorophenyl)-2-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]-1,3-oxazole?
4,5-bis(4-chlorophenyl)-2-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]-1,3-oxazole has a molecular weight of 527.41 g/mol, XLogP of 7.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-chlorophenyl)-2-[[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]methyl]-1,3-oxazole is sourced from PubChem (CID 134148408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).