4-[2-(4-fluorophenyl)-4-[(E)-2-phenylethenyl]quinolin-3-yl]but-3-yn-2-ol

C27H20FNO — CID 139213824

IUPAC4-[2-(4-fluorophenyl)-4-[(E)-2-phenylethenyl]quinolin-3-yl]but-3-yn-2-ol
SMILESCC(O)C#Cc1c(-c2ccc(F)cc2)nc2ccccc2c1/C=C/c1ccccc1
InChIInChI=1S/C27H20FNO/c1-19(30)11-17-25-23(18-12-20-7-3-2-4-8-20)24-9-5-6-10-26(24)29-27(25)21-13-15-22(28)16-14-21/h2-10,12-16,18-19,30H,1H3/b18-12+
InChIKeyWZKHTQYZGLZEAS-LDADJPATSA-N
MW393.46 g/mol
LogP5.94
Rot. Bonds3

About 4-[2-(4-fluorophenyl)-4-[(E)-2-phenylethenyl]quinolin-3-yl]but-3-yn-2-ol

4-[2-(4-fluorophenyl)-4-[(E)-2-phenylethenyl]quinolin-3-yl]but-3-yn-2-ol (PubChem CID 139213824) has the molecular formula C27H20FNO and a molecular weight of 393.46 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)-4-[(E)-2-phenylethenyl]quinolin-3-yl]but-3-yn-2-ol.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)-4-[(E)-2-phenylethenyl]quinolin-3-yl]but-3-yn-2-ol
PubChem CID139213824
Molecular FormulaC27H20FNO
Molecular Weight393.46 g/mol
Exact Mass393.15
IUPAC Name4-[2-(4-fluorophenyl)-4-[(E)-2-phenylethenyl]quinolin-3-yl]but-3-yn-2-ol
SMILESCC(O)C#Cc1c(-c2ccc(F)cc2)nc2ccccc2c1/C=C/c1ccccc1
InChIInChI=1S/C27H20FNO/c1-19(30)11-17-25-23(18-12-20-7-3-2-4-8-20)24-9-5-6-10-26(24)29-27(25)21-13-15-22(28)16-14-21/h2-10,12-16,18-19,30H,1H3/b18-12+
InChIKeyWZKHTQYZGLZEAS-LDADJPATSA-N
XLogP5.94
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.46
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-Phenylacridine
CID 69041
4-methyl-2-[(Z)-2-phenylethenyl]quinoline
CID 5758227
Cambridge id 5563267
CID 5310824
2-[(E)-2-(2-fluorophenyl)ethenyl]quinoline
CID 5763302
[6-Fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinolin-4-yl]methanol
CID 10338613
1-(4-Fluorophenyl)-2-quinolin-2-ylethanol
CID 44346580
9-Propylacridine
CID 606114
4-Methyl-2-phenylquinoline
CID 20919
Phenanthridine, 6-phenyl-
CID 137692
2-Cyclohexyl-4-methylquinoline
CID 477874
2-Fluoro-4-methylquinoline
CID 639441
7-(3-Fluorophenyl)-2-methylquinoline
CID 44432661

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)-4-[(E)-2-phenylethenyl]quinolin-3-yl]but-3-yn-2-ol?
The IUPAC name of 4-[2-(4-fluorophenyl)-4-[(E)-2-phenylethenyl]quinolin-3-yl]but-3-yn-2-ol (CID 139213824) is 4-[2-(4-fluorophenyl)-4-[(E)-2-phenylethenyl]quinolin-3-yl]but-3-yn-2-ol.
What is the SMILES notation for 4-[2-(4-fluorophenyl)-4-[(E)-2-phenylethenyl]quinolin-3-yl]but-3-yn-2-ol?
The canonical SMILES for 4-[2-(4-fluorophenyl)-4-[(E)-2-phenylethenyl]quinolin-3-yl]but-3-yn-2-ol is CC(O)C#Cc1c(-c2ccc(F)cc2)nc2ccccc2c1/C=C/c1ccccc1.
What is the InChIKey of 4-[2-(4-fluorophenyl)-4-[(E)-2-phenylethenyl]quinolin-3-yl]but-3-yn-2-ol?
The InChIKey is WZKHTQYZGLZEAS-LDADJPATSA-N. The full InChI is InChI=1S/C27H20FNO/c1-19(30)11-17-25-23(18-12-20-7-3-2-4-8-20)24-9-5-6-10-26(24)29-27(25)21-13-15-22(28)16-14-21/h2-10,12-16,18-19,30H,1H3/b18-12+.
What are the key properties of 4-[2-(4-fluorophenyl)-4-[(E)-2-phenylethenyl]quinolin-3-yl]but-3-yn-2-ol?
4-[2-(4-fluorophenyl)-4-[(E)-2-phenylethenyl]quinolin-3-yl]but-3-yn-2-ol has a molecular weight of 393.46 g/mol, XLogP of 5.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)-4-[(E)-2-phenylethenyl]quinolin-3-yl]but-3-yn-2-ol is sourced from PubChem (CID 139213824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).