1,1,1,3,3,3-hexafluoro-2-[8-[3-[(Z)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]quinolin-6-yl]propan-2-ol

C30H21F6N3O4S — CID 22083597

IUPAC1,1,1,3,3,3-hexafluoro-2-[8-[3-[(Z)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]quinolin-6-yl]propan-2-ol
SMILESCc1noc(/C(=C\c2cccc(-c3cc(C(O)(C(F)(F)F)C(F)(F)F)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C30H21F6N3O4S/c1-17-38-27(43-39-17)25(19-8-10-23(11-9-19)44(2,41)42)14-18-5-3-6-20(13-18)24-16-22(15-21-7-4-12-37-26(21)24)28(40,29(31,32)33)30(34,35)36/h3-16,40H,1-2H3/b25-14-
InChIKeyZXWIPKDHUYQPGE-QFEZKATASA-N
MW633.57 g/mol
LogP6.90
Rot. Bonds6

About 1,1,1,3,3,3-hexafluoro-2-[8-[3-[(Z)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]quinolin-6-yl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[8-[3-[(Z)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]quinolin-6-yl]propan-2-ol (PubChem CID 22083597) has the molecular formula C30H21F6N3O4S and a molecular weight of 633.57 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[8-[3-[(Z)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]quinolin-6-yl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[8-[3-[(Z)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]quinolin-6-yl]propan-2-ol
PubChem CID22083597
Molecular FormulaC30H21F6N3O4S
Molecular Weight633.57 g/mol
Exact Mass633.12
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[8-[3-[(Z)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]quinolin-6-yl]propan-2-ol
SMILESCc1noc(/C(=C\c2cccc(-c3cc(C(O)(C(F)(F)F)C(F)(F)F)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C30H21F6N3O4S/c1-17-38-27(43-39-17)25(19-8-10-23(11-9-19)44(2,41)42)14-18-5-3-6-20(13-18)24-16-22(15-21-7-4-12-37-26(21)24)28(40,29(31,32)33)30(34,35)36/h3-16,40H,1-2H3/b25-14-
InChIKeyZXWIPKDHUYQPGE-QFEZKATASA-N
XLogP6.90
TPSA106.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.57
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 1,1,1,3,3,3-hexafluoro-2-[8-[3-[(Z)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]quinolin-6-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[8-[3-[(Z)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]quinolin-6-yl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[8-[3-[(Z)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]quinolin-6-yl]propan-2-ol (CID 22083597) is 1,1,1,3,3,3-hexafluoro-2-[8-[3-[(Z)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]quinolin-6-yl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[8-[3-[(Z)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]quinolin-6-yl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[8-[3-[(Z)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]quinolin-6-yl]propan-2-ol is Cc1noc(/C(=C\c2cccc(-c3cc(C(O)(C(F)(F)F)C(F)(F)F)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)n1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[8-[3-[(Z)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]quinolin-6-yl]propan-2-ol?
The InChIKey is ZXWIPKDHUYQPGE-QFEZKATASA-N. The full InChI is InChI=1S/C30H21F6N3O4S/c1-17-38-27(43-39-17)25(19-8-10-23(11-9-19)44(2,41)42)14-18-5-3-6-20(13-18)24-16-22(15-21-7-4-12-37-26(21)24)28(40,29(31,32)33)30(34,35)36/h3-16,40H,1-2H3/b25-14-.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[8-[3-[(Z)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]quinolin-6-yl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[8-[3-[(Z)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]quinolin-6-yl]propan-2-ol has a molecular weight of 633.57 g/mol, XLogP of 6.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[8-[3-[(Z)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]quinolin-6-yl]propan-2-ol is sourced from PubChem (CID 22083597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).