2-[6-fluoro-2-methyl-3-(3H-quinolin-4-ylidene)inden-1-yl]ethanol

C21H18FNO — CID 57116361

IUPAC2-[6-fluoro-2-methyl-3-(3H-quinolin-4-ylidene)inden-1-yl]ethanol
SMILESCC1=C(CCO)c2cc(F)ccc2C1=C1CC=Nc2ccccc21
InChIInChI=1S/C21H18FNO/c1-13-15(9-11-24)19-12-14(22)6-7-17(19)21(13)18-8-10-23-20-5-3-2-4-16(18)20/h2-7,10,12,24H,8-9,11H2,1H3
InChIKeyCZMVSXJKEHXMOD-UHFFFAOYSA-N
MW319.38 g/mol
LogP5.01
Rot. Bonds2

About 2-[6-fluoro-2-methyl-3-(3H-quinolin-4-ylidene)inden-1-yl]ethanol

2-[6-fluoro-2-methyl-3-(3H-quinolin-4-ylidene)inden-1-yl]ethanol (PubChem CID 57116361) has the molecular formula C21H18FNO and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-[6-fluoro-2-methyl-3-(3H-quinolin-4-ylidene)inden-1-yl]ethanol.

Molecular Properties

Compound Name2-[6-fluoro-2-methyl-3-(3H-quinolin-4-ylidene)inden-1-yl]ethanol
PubChem CID57116361
Molecular FormulaC21H18FNO
Molecular Weight319.38 g/mol
Exact Mass319.14
IUPAC Name2-[6-fluoro-2-methyl-3-(3H-quinolin-4-ylidene)inden-1-yl]ethanol
SMILESCC1=C(CCO)c2cc(F)ccc2C1=C1CC=Nc2ccccc21
InChIInChI=1S/C21H18FNO/c1-13-15(9-11-24)19-12-14(22)6-7-17(19)21(13)18-8-10-23-20-5-3-2-4-16(18)20/h2-7,10,12,24H,8-9,11H2,1H3
InChIKeyCZMVSXJKEHXMOD-UHFFFAOYSA-N
XLogP5.01
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.38
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-2-methyl-3-(3H-quinolin-4-ylidene)inden-1-yl]ethanol?
The IUPAC name of 2-[6-fluoro-2-methyl-3-(3H-quinolin-4-ylidene)inden-1-yl]ethanol (CID 57116361) is 2-[6-fluoro-2-methyl-3-(3H-quinolin-4-ylidene)inden-1-yl]ethanol.
What is the SMILES notation for 2-[6-fluoro-2-methyl-3-(3H-quinolin-4-ylidene)inden-1-yl]ethanol?
The canonical SMILES for 2-[6-fluoro-2-methyl-3-(3H-quinolin-4-ylidene)inden-1-yl]ethanol is CC1=C(CCO)c2cc(F)ccc2C1=C1CC=Nc2ccccc21.
What is the InChIKey of 2-[6-fluoro-2-methyl-3-(3H-quinolin-4-ylidene)inden-1-yl]ethanol?
The InChIKey is CZMVSXJKEHXMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO/c1-13-15(9-11-24)19-12-14(22)6-7-17(19)21(13)18-8-10-23-20-5-3-2-4-16(18)20/h2-7,10,12,24H,8-9,11H2,1H3.
What are the key properties of 2-[6-fluoro-2-methyl-3-(3H-quinolin-4-ylidene)inden-1-yl]ethanol?
2-[6-fluoro-2-methyl-3-(3H-quinolin-4-ylidene)inden-1-yl]ethanol has a molecular weight of 319.38 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-2-methyl-3-(3H-quinolin-4-ylidene)inden-1-yl]ethanol is sourced from PubChem (CID 57116361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).