2-butoxy-1,3-difluoro-5-[4-(4-methylphenyl)phenyl]benzene

C23H22F2O — CID 145222957

IUPAC2-butoxy-1,3-difluoro-5-[4-(4-methylphenyl)phenyl]benzene
SMILESCCCCOc1c(F)cc(-c2ccc(-c3ccc(C)cc3)cc2)cc1F
InChIInChI=1S/C23H22F2O/c1-3-4-13-26-23-21(24)14-20(15-22(23)25)19-11-9-18(10-12-19)17-7-5-16(2)6-8-17/h5-12,14-15H,3-4,13H2,1-2H3
InChIKeyNQMOFGVMIGAHPW-UHFFFAOYSA-N
MW352.42 g/mol
LogP6.79
Rot. Bonds6

About 2-butoxy-1,3-difluoro-5-[4-(4-methylphenyl)phenyl]benzene

2-butoxy-1,3-difluoro-5-[4-(4-methylphenyl)phenyl]benzene (PubChem CID 145222957) has the molecular formula C23H22F2O and a molecular weight of 352.42 g/mol. Its IUPAC name is 2-butoxy-1,3-difluoro-5-[4-(4-methylphenyl)phenyl]benzene.

Molecular Properties

Compound Name2-butoxy-1,3-difluoro-5-[4-(4-methylphenyl)phenyl]benzene
PubChem CID145222957
Molecular FormulaC23H22F2O
Molecular Weight352.42 g/mol
Exact Mass352.16
IUPAC Name2-butoxy-1,3-difluoro-5-[4-(4-methylphenyl)phenyl]benzene
SMILESCCCCOc1c(F)cc(-c2ccc(-c3ccc(C)cc3)cc2)cc1F
InChIInChI=1S/C23H22F2O/c1-3-4-13-26-23-21(24)14-20(15-22(23)25)19-11-9-18(10-12-19)17-7-5-16(2)6-8-17/h5-12,14-15H,3-4,13H2,1-2H3
InChIKeyNQMOFGVMIGAHPW-UHFFFAOYSA-N
XLogP6.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.42
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-1,3-difluoro-5-(4-pentylphenyl)benzene
CID 67842427
1,2,3,4,5,6-hexakis(4-decoxy-3,5-difluorophenyl)benzene
CID 101373438
1,3-difluoro-2-octoxy-5-phenylbenzene
CID 15176798
1-butoxy-2-fluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]benzene
CID 23391139
1,3-difluoro-5-(4-methylphenyl)-2-[3-[4-(4-pentoxyphenyl)cyclohexyl]oxypropoxy]benzene;1-methyl-4-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]benzene
CID 91318922
5,11,17,23-tetrakis[4-(4-methylphenyl)phenyl]-25,26,27,28-tetra(nonoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
CID 101413618
4-butoxy-3,5-difluorobenzaldehyde
CID 79018256
3-butoxy-1,2,4,5-tetrafluorobenzene
CID 22416140
2-(difluoromethoxy)-1,3-difluoro-5-(4-methylphenyl)benzene
CID 21026870
1-butoxy-4-[4-(4-ethylphenyl)phenyl]-2-fluorobenzene
CID 23391143
ethyl 3-(4-butoxy-3,5-difluorophenyl)-2-methylpropanoate
CID 70643369
3,5-difluoro-4-hexoxybenzenethiol
CID 91657934

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-1,3-difluoro-5-[4-(4-methylphenyl)phenyl]benzene?
The IUPAC name of 2-butoxy-1,3-difluoro-5-[4-(4-methylphenyl)phenyl]benzene (CID 145222957) is 2-butoxy-1,3-difluoro-5-[4-(4-methylphenyl)phenyl]benzene.
What is the SMILES notation for 2-butoxy-1,3-difluoro-5-[4-(4-methylphenyl)phenyl]benzene?
The canonical SMILES for 2-butoxy-1,3-difluoro-5-[4-(4-methylphenyl)phenyl]benzene is CCCCOc1c(F)cc(-c2ccc(-c3ccc(C)cc3)cc2)cc1F.
What is the InChIKey of 2-butoxy-1,3-difluoro-5-[4-(4-methylphenyl)phenyl]benzene?
The InChIKey is NQMOFGVMIGAHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2O/c1-3-4-13-26-23-21(24)14-20(15-22(23)25)19-11-9-18(10-12-19)17-7-5-16(2)6-8-17/h5-12,14-15H,3-4,13H2,1-2H3.
What are the key properties of 2-butoxy-1,3-difluoro-5-[4-(4-methylphenyl)phenyl]benzene?
2-butoxy-1,3-difluoro-5-[4-(4-methylphenyl)phenyl]benzene has a molecular weight of 352.42 g/mol, XLogP of 6.79, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-1,3-difluoro-5-[4-(4-methylphenyl)phenyl]benzene is sourced from PubChem (CID 145222957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).