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

C34H22F2N4O2 — CID 134143000

IUPAC4,5-bis(4-fluorophenyl)-2-[4-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]phenyl]-1,3-oxazole
SMILESCOc1ccc2cc(-c3cn(-c4ccc(-c5nc(-c6ccc(F)cc6)c(-c6ccc(F)cc6)o5)cc4)nn3)ccc2c1
InChIInChI=1S/C34H22F2N4O2/c1-41-30-17-10-24-18-26(3-2-25(24)19-30)31-20-40(39-38-31)29-15-8-23(9-16-29)34-37-32(21-4-11-27(35)12-5-21)33(42-34)22-6-13-28(36)14-7-22/h2-20H,1H3
InChIKeyBJJYPFNTSPSYEX-UHFFFAOYSA-N
MW556.57 g/mol
LogP8.36
Rot. Bonds6

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

4,5-bis(4-fluorophenyl)-2-[4-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]phenyl]-1,3-oxazole (PubChem CID 134143000) has the molecular formula C34H22F2N4O2 and a molecular weight of 556.57 g/mol. Its IUPAC name is 4,5-bis(4-fluorophenyl)-2-[4-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]phenyl]-1,3-oxazole.

Molecular Properties

Compound Name4,5-bis(4-fluorophenyl)-2-[4-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]phenyl]-1,3-oxazole
PubChem CID134143000
Molecular FormulaC34H22F2N4O2
Molecular Weight556.57 g/mol
Exact Mass556.17
IUPAC Name4,5-bis(4-fluorophenyl)-2-[4-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]phenyl]-1,3-oxazole
SMILESCOc1ccc2cc(-c3cn(-c4ccc(-c5nc(-c6ccc(F)cc6)c(-c6ccc(F)cc6)o5)cc4)nn3)ccc2c1
InChIInChI=1S/C34H22F2N4O2/c1-41-30-17-10-24-18-26(3-2-25(24)19-30)31-20-40(39-38-31)29-15-8-23(9-16-29)34-37-32(21-4-11-27(35)12-5-21)33(42-34)22-6-13-28(36)14-7-22/h2-20H,1H3
InChIKeyBJJYPFNTSPSYEX-UHFFFAOYSA-N
XLogP8.36
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.57
LogP ≤ 58.36
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-fluorophenyl)-2-[4-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]phenyl]-1,3-oxazole?
The IUPAC name of 4,5-bis(4-fluorophenyl)-2-[4-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]phenyl]-1,3-oxazole (CID 134143000) is 4,5-bis(4-fluorophenyl)-2-[4-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]phenyl]-1,3-oxazole.
What is the SMILES notation for 4,5-bis(4-fluorophenyl)-2-[4-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]phenyl]-1,3-oxazole?
The canonical SMILES for 4,5-bis(4-fluorophenyl)-2-[4-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]phenyl]-1,3-oxazole is COc1ccc2cc(-c3cn(-c4ccc(-c5nc(-c6ccc(F)cc6)c(-c6ccc(F)cc6)o5)cc4)nn3)ccc2c1.
What is the InChIKey of 4,5-bis(4-fluorophenyl)-2-[4-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]phenyl]-1,3-oxazole?
The InChIKey is BJJYPFNTSPSYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22F2N4O2/c1-41-30-17-10-24-18-26(3-2-25(24)19-30)31-20-40(39-38-31)29-15-8-23(9-16-29)34-37-32(21-4-11-27(35)12-5-21)33(42-34)22-6-13-28(36)14-7-22/h2-20H,1H3.
What are the key properties of 4,5-bis(4-fluorophenyl)-2-[4-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]phenyl]-1,3-oxazole?
4,5-bis(4-fluorophenyl)-2-[4-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]phenyl]-1,3-oxazole has a molecular weight of 556.57 g/mol, XLogP of 8.36, 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-fluorophenyl)-2-[4-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]phenyl]-1,3-oxazole is sourced from PubChem (CID 134143000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).