1-butoxy-4-[4-[difluoro-(2-fluoro-4-pentylphenoxy)methyl]-2,3-dimethylphenyl]-2,3-dimethylbenzene

C32H39F3O2 — CID 167121514

IUPAC1-butoxy-4-[4-[difluoro-(2-fluoro-4-pentylphenoxy)methyl]-2,3-dimethylphenyl]-2,3-dimethylbenzene
SMILESCCCCCc1ccc(OC(F)(F)c2ccc(-c3ccc(OCCCC)c(C)c3C)c(C)c2C)c(F)c1
InChIInChI=1S/C32H39F3O2/c1-7-9-11-12-25-13-17-31(29(33)20-25)37-32(34,35)28-16-14-26(21(3)23(28)5)27-15-18-30(24(6)22(27)4)36-19-10-8-2/h13-18,20H,7-12,19H2,1-6H3
InChIKeyJPQSNBVYGKDQMJ-UHFFFAOYSA-N
MW512.66 g/mol
LogP9.77
Rot. Bonds12

About 1-butoxy-4-[4-[difluoro-(2-fluoro-4-pentylphenoxy)methyl]-2,3-dimethylphenyl]-2,3-dimethylbenzene

1-butoxy-4-[4-[difluoro-(2-fluoro-4-pentylphenoxy)methyl]-2,3-dimethylphenyl]-2,3-dimethylbenzene (PubChem CID 167121514) has the molecular formula C32H39F3O2 and a molecular weight of 512.66 g/mol. Its IUPAC name is 1-butoxy-4-[4-[difluoro-(2-fluoro-4-pentylphenoxy)methyl]-2,3-dimethylphenyl]-2,3-dimethylbenzene.

Molecular Properties

Compound Name1-butoxy-4-[4-[difluoro-(2-fluoro-4-pentylphenoxy)methyl]-2,3-dimethylphenyl]-2,3-dimethylbenzene
PubChem CID167121514
Molecular FormulaC32H39F3O2
Molecular Weight512.66 g/mol
Exact Mass512.29
IUPAC Name1-butoxy-4-[4-[difluoro-(2-fluoro-4-pentylphenoxy)methyl]-2,3-dimethylphenyl]-2,3-dimethylbenzene
SMILESCCCCCc1ccc(OC(F)(F)c2ccc(-c3ccc(OCCCC)c(C)c3C)c(C)c2C)c(F)c1
InChIInChI=1S/C32H39F3O2/c1-7-9-11-12-25-13-17-31(29(33)20-25)37-32(34,35)28-16-14-26(21(3)23(28)5)27-15-18-30(24(6)22(27)4)36-19-10-8-2/h13-18,20H,7-12,19H2,1-6H3
InChIKeyJPQSNBVYGKDQMJ-UHFFFAOYSA-N
XLogP9.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.66
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[4-[difluoro-(2-fluoro-4-pentylphenoxy)methyl]-2,3-dimethylphenyl]-2,3-dimethylbenzene?
The IUPAC name of 1-butoxy-4-[4-[difluoro-(2-fluoro-4-pentylphenoxy)methyl]-2,3-dimethylphenyl]-2,3-dimethylbenzene (CID 167121514) is 1-butoxy-4-[4-[difluoro-(2-fluoro-4-pentylphenoxy)methyl]-2,3-dimethylphenyl]-2,3-dimethylbenzene.
What is the SMILES notation for 1-butoxy-4-[4-[difluoro-(2-fluoro-4-pentylphenoxy)methyl]-2,3-dimethylphenyl]-2,3-dimethylbenzene?
The canonical SMILES for 1-butoxy-4-[4-[difluoro-(2-fluoro-4-pentylphenoxy)methyl]-2,3-dimethylphenyl]-2,3-dimethylbenzene is CCCCCc1ccc(OC(F)(F)c2ccc(-c3ccc(OCCCC)c(C)c3C)c(C)c2C)c(F)c1.
What is the InChIKey of 1-butoxy-4-[4-[difluoro-(2-fluoro-4-pentylphenoxy)methyl]-2,3-dimethylphenyl]-2,3-dimethylbenzene?
The InChIKey is JPQSNBVYGKDQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3O2/c1-7-9-11-12-25-13-17-31(29(33)20-25)37-32(34,35)28-16-14-26(21(3)23(28)5)27-15-18-30(24(6)22(27)4)36-19-10-8-2/h13-18,20H,7-12,19H2,1-6H3.
What are the key properties of 1-butoxy-4-[4-[difluoro-(2-fluoro-4-pentylphenoxy)methyl]-2,3-dimethylphenyl]-2,3-dimethylbenzene?
1-butoxy-4-[4-[difluoro-(2-fluoro-4-pentylphenoxy)methyl]-2,3-dimethylphenyl]-2,3-dimethylbenzene has a molecular weight of 512.66 g/mol, XLogP of 9.77, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[4-[difluoro-(2-fluoro-4-pentylphenoxy)methyl]-2,3-dimethylphenyl]-2,3-dimethylbenzene is sourced from PubChem (CID 167121514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).