but-3-en-2-one;1-fluoro-3-methylbenzene;propylbenzene

C20H25FO — CID 177034682

IUPACbut-3-en-2-one;1-fluoro-3-methylbenzene;propylbenzene
SMILESC=CC(C)=O.CCCc1ccccc1.Cc1cccc(F)c1
InChIInChI=1S/C9H12.C7H7F.C4H6O/c1-2-6-9-7-4-3-5-8-9;1-6-3-2-4-7(8)5-6;1-3-4(2)5/h3-5,7-8H,2,6H2,1H3;2-5H,1H3;3H,1H2,2H3
InChIKeyYERDCUPALBVLAO-UHFFFAOYSA-N
MW300.42 g/mol
LogP5.53
Rot. Bonds3

About but-3-en-2-one;1-fluoro-3-methylbenzene;propylbenzene

but-3-en-2-one;1-fluoro-3-methylbenzene;propylbenzene (PubChem CID 177034682) has the molecular formula C20H25FO and a molecular weight of 300.42 g/mol. Its IUPAC name is but-3-en-2-one;1-fluoro-3-methylbenzene;propylbenzene.

Molecular Properties

Compound Namebut-3-en-2-one;1-fluoro-3-methylbenzene;propylbenzene
PubChem CID177034682
Molecular FormulaC20H25FO
Molecular Weight300.42 g/mol
Exact Mass300.19
IUPAC Namebut-3-en-2-one;1-fluoro-3-methylbenzene;propylbenzene
SMILESC=CC(C)=O.CCCc1ccccc1.Cc1cccc(F)c1
InChIInChI=1S/C9H12.C7H7F.C4H6O/c1-2-6-9-7-4-3-5-8-9;1-6-3-2-4-7(8)5-6;1-3-4(2)5/h3-5,7-8H,2,6H2,1H3;2-5H,1H3;3H,1H2,2H3
InChIKeyYERDCUPALBVLAO-UHFFFAOYSA-N
XLogP5.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.42
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of but-3-en-2-one;1-fluoro-3-methylbenzene;propylbenzene?
The IUPAC name of but-3-en-2-one;1-fluoro-3-methylbenzene;propylbenzene (CID 177034682) is but-3-en-2-one;1-fluoro-3-methylbenzene;propylbenzene.
What is the SMILES notation for but-3-en-2-one;1-fluoro-3-methylbenzene;propylbenzene?
The canonical SMILES for but-3-en-2-one;1-fluoro-3-methylbenzene;propylbenzene is C=CC(C)=O.CCCc1ccccc1.Cc1cccc(F)c1.
What is the InChIKey of but-3-en-2-one;1-fluoro-3-methylbenzene;propylbenzene?
The InChIKey is YERDCUPALBVLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C7H7F.C4H6O/c1-2-6-9-7-4-3-5-8-9;1-6-3-2-4-7(8)5-6;1-3-4(2)5/h3-5,7-8H,2,6H2,1H3;2-5H,1H3;3H,1H2,2H3.
What are the key properties of but-3-en-2-one;1-fluoro-3-methylbenzene;propylbenzene?
but-3-en-2-one;1-fluoro-3-methylbenzene;propylbenzene has a molecular weight of 300.42 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-en-2-one;1-fluoro-3-methylbenzene;propylbenzene is sourced from PubChem (CID 177034682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).