2-[5-[(E)-but-2-en-2-yl]-2-methylphenyl]-1-ethynyl-3-fluorobenzene

C19H17F — CID 155136464

IUPAC2-[5-[(E)-but-2-en-2-yl]-2-methylphenyl]-1-ethynyl-3-fluorobenzene
SMILESC#Cc1cccc(F)c1-c1cc(/C(C)=C/C)ccc1C
InChIInChI=1S/C19H17F/c1-5-13(3)16-11-10-14(4)17(12-16)19-15(6-2)8-7-9-18(19)20/h2,5,7-12H,1,3-4H3/b13-5+
InChIKeyVLSYBKBGKPWTMR-WLRTZDKTSA-N
MW264.34 g/mol
LogP5.21
Rot. Bonds2

About 2-[5-[(E)-but-2-en-2-yl]-2-methylphenyl]-1-ethynyl-3-fluorobenzene

2-[5-[(E)-but-2-en-2-yl]-2-methylphenyl]-1-ethynyl-3-fluorobenzene (PubChem CID 155136464) has the molecular formula C19H17F and a molecular weight of 264.34 g/mol. Its IUPAC name is 2-[5-[(E)-but-2-en-2-yl]-2-methylphenyl]-1-ethynyl-3-fluorobenzene.

Molecular Properties

Compound Name2-[5-[(E)-but-2-en-2-yl]-2-methylphenyl]-1-ethynyl-3-fluorobenzene
PubChem CID155136464
Molecular FormulaC19H17F
Molecular Weight264.34 g/mol
Exact Mass264.13
IUPAC Name2-[5-[(E)-but-2-en-2-yl]-2-methylphenyl]-1-ethynyl-3-fluorobenzene
SMILESC#Cc1cccc(F)c1-c1cc(/C(C)=C/C)ccc1C
InChIInChI=1S/C19H17F/c1-5-13(3)16-11-10-14(4)17(12-16)19-15(6-2)8-7-9-18(19)20/h2,5,7-12H,1,3-4H3/b13-5+
InChIKeyVLSYBKBGKPWTMR-WLRTZDKTSA-N
XLogP5.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.34
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

CID 22570
CID 22570
CID 34464
CID 34464
CID 115017
CID 115017
CID 182098
CID 182098
CID 74448
CID 74448
CID 9984420
CID 9984420
CID 42040
CID 42040
CID 93022
CID 93022
CID 36568
CID 36568
CID 3034466
CID 3034466
CID 13415
CID 13415
CID 12560031
CID 12560031

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(E)-but-2-en-2-yl]-2-methylphenyl]-1-ethynyl-3-fluorobenzene?
The IUPAC name of 2-[5-[(E)-but-2-en-2-yl]-2-methylphenyl]-1-ethynyl-3-fluorobenzene (CID 155136464) is 2-[5-[(E)-but-2-en-2-yl]-2-methylphenyl]-1-ethynyl-3-fluorobenzene.
What is the SMILES notation for 2-[5-[(E)-but-2-en-2-yl]-2-methylphenyl]-1-ethynyl-3-fluorobenzene?
The canonical SMILES for 2-[5-[(E)-but-2-en-2-yl]-2-methylphenyl]-1-ethynyl-3-fluorobenzene is C#Cc1cccc(F)c1-c1cc(/C(C)=C/C)ccc1C.
What is the InChIKey of 2-[5-[(E)-but-2-en-2-yl]-2-methylphenyl]-1-ethynyl-3-fluorobenzene?
The InChIKey is VLSYBKBGKPWTMR-WLRTZDKTSA-N. The full InChI is InChI=1S/C19H17F/c1-5-13(3)16-11-10-14(4)17(12-16)19-15(6-2)8-7-9-18(19)20/h2,5,7-12H,1,3-4H3/b13-5+.
What are the key properties of 2-[5-[(E)-but-2-en-2-yl]-2-methylphenyl]-1-ethynyl-3-fluorobenzene?
2-[5-[(E)-but-2-en-2-yl]-2-methylphenyl]-1-ethynyl-3-fluorobenzene has a molecular weight of 264.34 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(E)-but-2-en-2-yl]-2-methylphenyl]-1-ethynyl-3-fluorobenzene is sourced from PubChem (CID 155136464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).