4-fluoro-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole

C31H19FN2O — CID 59228178

IUPAC4-fluoro-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole
SMILESFc1cccc2oc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)nc12
InChIInChI=1S/C31H19FN2O/c32-26-10-6-12-29-30(26)33-31(35-29)21-15-13-20(14-16-21)22-17-18-28-25(19-22)24-9-4-5-11-27(24)34(28)23-7-2-1-3-8-23/h1-19H
InChIKeyBHWYXMLKVYMISR-UHFFFAOYSA-N
MW454.50 g/mol
LogP8.40
Rot. Bonds3

About 4-fluoro-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole

4-fluoro-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole (PubChem CID 59228178) has the molecular formula C31H19FN2O and a molecular weight of 454.50 g/mol. Its IUPAC name is 4-fluoro-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name4-fluoro-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole
PubChem CID59228178
Molecular FormulaC31H19FN2O
Molecular Weight454.50 g/mol
Exact Mass454.15
IUPAC Name4-fluoro-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole
SMILESFc1cccc2oc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)nc12
InChIInChI=1S/C31H19FN2O/c32-26-10-6-12-29-30(26)33-31(35-29)21-15-13-20(14-16-21)22-17-18-28-25(19-22)24-9-4-5-11-27(24)34(28)23-7-2-1-3-8-23/h1-19H
InChIKeyBHWYXMLKVYMISR-UHFFFAOYSA-N
XLogP8.40
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 4-fluoro-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole (CID 59228178) is 4-fluoro-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 4-fluoro-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 4-fluoro-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole is Fc1cccc2oc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)nc12.
What is the InChIKey of 4-fluoro-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole?
The InChIKey is BHWYXMLKVYMISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19FN2O/c32-26-10-6-12-29-30(26)33-31(35-29)21-15-13-20(14-16-21)22-17-18-28-25(19-22)24-9-4-5-11-27(24)34(28)23-7-2-1-3-8-23/h1-19H.
What are the key properties of 4-fluoro-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole?
4-fluoro-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole has a molecular weight of 454.50 g/mol, XLogP of 8.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 59228178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).