1-[2,6-bis(4-fluorophenyl)-4H-pyran-4-yl]benzotriazole

C23H15F2N3O — CID 11143558

IUPAC1-[2,6-bis(4-fluorophenyl)-4H-pyran-4-yl]benzotriazole
SMILESFc1ccc(C2=CC(n3nnc4ccccc43)C=C(c3ccc(F)cc3)O2)cc1
InChIInChI=1S/C23H15F2N3O/c24-17-9-5-15(6-10-17)22-13-19(28-21-4-2-1-3-20(21)26-27-28)14-23(29-22)16-7-11-18(25)12-8-16/h1-14,19H
InChIKeyMNENWJQJGGDNHP-UHFFFAOYSA-N
MW387.39 g/mol
LogP5.36
Rot. Bonds3

About 1-[2,6-bis(4-fluorophenyl)-4H-pyran-4-yl]benzotriazole

1-[2,6-bis(4-fluorophenyl)-4H-pyran-4-yl]benzotriazole (PubChem CID 11143558) has the molecular formula C23H15F2N3O and a molecular weight of 387.39 g/mol. Its IUPAC name is 1-[2,6-bis(4-fluorophenyl)-4H-pyran-4-yl]benzotriazole.

Molecular Properties

Compound Name1-[2,6-bis(4-fluorophenyl)-4H-pyran-4-yl]benzotriazole
PubChem CID11143558
Molecular FormulaC23H15F2N3O
Molecular Weight387.39 g/mol
Exact Mass387.12
IUPAC Name1-[2,6-bis(4-fluorophenyl)-4H-pyran-4-yl]benzotriazole
SMILESFc1ccc(C2=CC(n3nnc4ccccc43)C=C(c3ccc(F)cc3)O2)cc1
InChIInChI=1S/C23H15F2N3O/c24-17-9-5-15(6-10-17)22-13-19(28-21-4-2-1-3-20(21)26-27-28)14-23(29-22)16-7-11-18(25)12-8-16/h1-14,19H
InChIKeyMNENWJQJGGDNHP-UHFFFAOYSA-N
XLogP5.36
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.39
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-Phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]benzotriazole
CID 53319206
1-(9H-xanthen-9-yl)benzotriazole
CID 2837488
1-(Ethoxyphenylmethyl)-1H-benzotriazole
CID 3729020
2-(Benzotriazol-1-yl)-1-(4-fluorophenyl)ethanol
CID 135041093
1H-Benzotriazole, 1-(o-methoxybenzyl)-
CID 563127
1-[4-(Benzotriazol-1-yl)butyl]-4-(4-fluorophenyl)piperidin-4-ol
CID 22134003
1-[2-(2-Fluoro-4-phenylmethoxyphenyl)ethyl]benzotriazole
CID 58272738
1-[3-[(2-Fluoro-6-methylphenyl)methoxy]propyl]benzotriazole
CID 67556316
1-[(4-Fluoro-2-methoxyphenyl)methyl]benzotriazole
CID 118225093
1-[(4-Fluorophenyl)-methoxymethyl]benzotriazole
CID 118225094
benzyl (E)-3-(1-ethyl-4-fluorobenzotriazol-5-yl)prop-2-enoate
CID 124141491
1-[(4Z,5E)-5-[2-(benzotriazol-1-yl)ethylidene]-2-(4-fluorophenyl)-4-(2-propan-2-yloxyethylidene)furan-3-yl]ethanone
CID 134224219

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-bis(4-fluorophenyl)-4H-pyran-4-yl]benzotriazole?
The IUPAC name of 1-[2,6-bis(4-fluorophenyl)-4H-pyran-4-yl]benzotriazole (CID 11143558) is 1-[2,6-bis(4-fluorophenyl)-4H-pyran-4-yl]benzotriazole.
What is the SMILES notation for 1-[2,6-bis(4-fluorophenyl)-4H-pyran-4-yl]benzotriazole?
The canonical SMILES for 1-[2,6-bis(4-fluorophenyl)-4H-pyran-4-yl]benzotriazole is Fc1ccc(C2=CC(n3nnc4ccccc43)C=C(c3ccc(F)cc3)O2)cc1.
What is the InChIKey of 1-[2,6-bis(4-fluorophenyl)-4H-pyran-4-yl]benzotriazole?
The InChIKey is MNENWJQJGGDNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F2N3O/c24-17-9-5-15(6-10-17)22-13-19(28-21-4-2-1-3-20(21)26-27-28)14-23(29-22)16-7-11-18(25)12-8-16/h1-14,19H.
What are the key properties of 1-[2,6-bis(4-fluorophenyl)-4H-pyran-4-yl]benzotriazole?
1-[2,6-bis(4-fluorophenyl)-4H-pyran-4-yl]benzotriazole has a molecular weight of 387.39 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-bis(4-fluorophenyl)-4H-pyran-4-yl]benzotriazole is sourced from PubChem (CID 11143558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).