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

C30H20Cl2N4O2 — CID 134131933

IUPAC4,5-bis(4-chlorophenyl)-2-[4-[4-(2-methoxyphenyl)triazol-1-yl]phenyl]-1,3-oxazole
SMILESCOc1ccccc1-c1cn(-c2ccc(-c3nc(-c4ccc(Cl)cc4)c(-c4ccc(Cl)cc4)o3)cc2)nn1
InChIInChI=1S/C30H20Cl2N4O2/c1-37-27-5-3-2-4-25(27)26-18-36(35-34-26)24-16-10-21(11-17-24)30-33-28(19-6-12-22(31)13-7-19)29(38-30)20-8-14-23(32)15-9-20/h2-18H,1H3
InChIKeyVBNMBUSIRFCWAV-UHFFFAOYSA-N
MW539.42 g/mol
LogP8.24
Rot. Bonds6

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

4,5-bis(4-chlorophenyl)-2-[4-[4-(2-methoxyphenyl)triazol-1-yl]phenyl]-1,3-oxazole (PubChem CID 134131933) has the molecular formula C30H20Cl2N4O2 and a molecular weight of 539.42 g/mol. Its IUPAC name is 4,5-bis(4-chlorophenyl)-2-[4-[4-(2-methoxyphenyl)triazol-1-yl]phenyl]-1,3-oxazole.

Molecular Properties

Compound Name4,5-bis(4-chlorophenyl)-2-[4-[4-(2-methoxyphenyl)triazol-1-yl]phenyl]-1,3-oxazole
PubChem CID134131933
Molecular FormulaC30H20Cl2N4O2
Molecular Weight539.42 g/mol
Exact Mass538.10
IUPAC Name4,5-bis(4-chlorophenyl)-2-[4-[4-(2-methoxyphenyl)triazol-1-yl]phenyl]-1,3-oxazole
SMILESCOc1ccccc1-c1cn(-c2ccc(-c3nc(-c4ccc(Cl)cc4)c(-c4ccc(Cl)cc4)o3)cc2)nn1
InChIInChI=1S/C30H20Cl2N4O2/c1-37-27-5-3-2-4-25(27)26-18-36(35-34-26)24-16-10-21(11-17-24)30-33-28(19-6-12-22(31)13-7-19)29(38-30)20-8-14-23(32)15-9-20/h2-18H,1H3
InChIKeyVBNMBUSIRFCWAV-UHFFFAOYSA-N
XLogP8.24
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.42
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-chlorophenyl)-2-[4-[4-(2-methoxyphenyl)triazol-1-yl]phenyl]-1,3-oxazole?
The IUPAC name of 4,5-bis(4-chlorophenyl)-2-[4-[4-(2-methoxyphenyl)triazol-1-yl]phenyl]-1,3-oxazole (CID 134131933) is 4,5-bis(4-chlorophenyl)-2-[4-[4-(2-methoxyphenyl)triazol-1-yl]phenyl]-1,3-oxazole.
What is the SMILES notation for 4,5-bis(4-chlorophenyl)-2-[4-[4-(2-methoxyphenyl)triazol-1-yl]phenyl]-1,3-oxazole?
The canonical SMILES for 4,5-bis(4-chlorophenyl)-2-[4-[4-(2-methoxyphenyl)triazol-1-yl]phenyl]-1,3-oxazole is COc1ccccc1-c1cn(-c2ccc(-c3nc(-c4ccc(Cl)cc4)c(-c4ccc(Cl)cc4)o3)cc2)nn1.
What is the InChIKey of 4,5-bis(4-chlorophenyl)-2-[4-[4-(2-methoxyphenyl)triazol-1-yl]phenyl]-1,3-oxazole?
The InChIKey is VBNMBUSIRFCWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20Cl2N4O2/c1-37-27-5-3-2-4-25(27)26-18-36(35-34-26)24-16-10-21(11-17-24)30-33-28(19-6-12-22(31)13-7-19)29(38-30)20-8-14-23(32)15-9-20/h2-18H,1H3.
What are the key properties of 4,5-bis(4-chlorophenyl)-2-[4-[4-(2-methoxyphenyl)triazol-1-yl]phenyl]-1,3-oxazole?
4,5-bis(4-chlorophenyl)-2-[4-[4-(2-methoxyphenyl)triazol-1-yl]phenyl]-1,3-oxazole has a molecular weight of 539.42 g/mol, XLogP of 8.24, 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-[4-(2-methoxyphenyl)triazol-1-yl]phenyl]-1,3-oxazole is sourced from PubChem (CID 134131933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).