1-(4-chlorophenyl)-4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethylbenzene

C25H24ClFO — CID 23538187

IUPAC1-(4-chlorophenyl)-4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethylbenzene
SMILESCC(C)=CCOc1ccc(-c2cc(C)c(-c3ccc(Cl)cc3)cc2C)cc1F
InChIInChI=1S/C25H24ClFO/c1-16(2)11-12-28-25-10-7-20(15-24(25)27)23-14-17(3)22(13-18(23)4)19-5-8-21(26)9-6-19/h5-11,13-15H,12H2,1-4H3
InChIKeyIHTWADRFZTVPQL-UHFFFAOYSA-N
MW394.92 g/mol
LogP7.77
Rot. Bonds5

About 1-(4-chlorophenyl)-4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethylbenzene

1-(4-chlorophenyl)-4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethylbenzene (PubChem CID 23538187) has the molecular formula C25H24ClFO and a molecular weight of 394.92 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethylbenzene.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethylbenzene
PubChem CID23538187
Molecular FormulaC25H24ClFO
Molecular Weight394.92 g/mol
Exact Mass394.15
IUPAC Name1-(4-chlorophenyl)-4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethylbenzene
SMILESCC(C)=CCOc1ccc(-c2cc(C)c(-c3ccc(Cl)cc3)cc2C)cc1F
InChIInChI=1S/C25H24ClFO/c1-16(2)11-12-28-25-10-7-20(15-24(25)27)23-14-17(3)22(13-18(23)4)19-5-8-21(26)9-6-19/h5-11,13-15H,12H2,1-4H3
InChIKeyIHTWADRFZTVPQL-UHFFFAOYSA-N
XLogP7.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.92
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethylbenzene?
The IUPAC name of 1-(4-chlorophenyl)-4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethylbenzene (CID 23538187) is 1-(4-chlorophenyl)-4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethylbenzene.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethylbenzene?
The canonical SMILES for 1-(4-chlorophenyl)-4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethylbenzene is CC(C)=CCOc1ccc(-c2cc(C)c(-c3ccc(Cl)cc3)cc2C)cc1F.
What is the InChIKey of 1-(4-chlorophenyl)-4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethylbenzene?
The InChIKey is IHTWADRFZTVPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFO/c1-16(2)11-12-28-25-10-7-20(15-24(25)27)23-14-17(3)22(13-18(23)4)19-5-8-21(26)9-6-19/h5-11,13-15H,12H2,1-4H3.
What are the key properties of 1-(4-chlorophenyl)-4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethylbenzene?
1-(4-chlorophenyl)-4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethylbenzene has a molecular weight of 394.92 g/mol, XLogP of 7.77, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethylbenzene is sourced from PubChem (CID 23538187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).