1-[[4-(4-butoxy-2-fluorophenyl)phenyl]methoxy]-2,3-difluoro-4-(4-propoxyphenyl)benzene

C32H31F3O3 — CID 89429715

IUPAC1-[[4-(4-butoxy-2-fluorophenyl)phenyl]methoxy]-2,3-difluoro-4-(4-propoxyphenyl)benzene
SMILESCCCCOc1ccc(-c2ccc(COc3ccc(-c4ccc(OCCC)cc4)c(F)c3F)cc2)c(F)c1
InChIInChI=1S/C32H31F3O3/c1-3-5-19-37-26-14-15-27(29(33)20-26)23-8-6-22(7-9-23)21-38-30-17-16-28(31(34)32(30)35)24-10-12-25(13-11-24)36-18-4-2/h6-17,20H,3-5,18-19,21H2,1-2H3
InChIKeyBWSMTRGZRPXHNG-UHFFFAOYSA-N
MW520.59 g/mol
LogP8.98
Rot. Bonds12

About 1-[[4-(4-butoxy-2-fluorophenyl)phenyl]methoxy]-2,3-difluoro-4-(4-propoxyphenyl)benzene

1-[[4-(4-butoxy-2-fluorophenyl)phenyl]methoxy]-2,3-difluoro-4-(4-propoxyphenyl)benzene (PubChem CID 89429715) has the molecular formula C32H31F3O3 and a molecular weight of 520.59 g/mol. Its IUPAC name is 1-[[4-(4-butoxy-2-fluorophenyl)phenyl]methoxy]-2,3-difluoro-4-(4-propoxyphenyl)benzene.

Molecular Properties

Compound Name1-[[4-(4-butoxy-2-fluorophenyl)phenyl]methoxy]-2,3-difluoro-4-(4-propoxyphenyl)benzene
PubChem CID89429715
Molecular FormulaC32H31F3O3
Molecular Weight520.59 g/mol
Exact Mass520.22
IUPAC Name1-[[4-(4-butoxy-2-fluorophenyl)phenyl]methoxy]-2,3-difluoro-4-(4-propoxyphenyl)benzene
SMILESCCCCOc1ccc(-c2ccc(COc3ccc(-c4ccc(OCCC)cc4)c(F)c3F)cc2)c(F)c1
InChIInChI=1S/C32H31F3O3/c1-3-5-19-37-26-14-15-27(29(33)20-26)23-8-6-22(7-9-23)21-38-30-17-16-28(31(34)32(30)35)24-10-12-25(13-11-24)36-18-4-2/h6-17,20H,3-5,18-19,21H2,1-2H3
InChIKeyBWSMTRGZRPXHNG-UHFFFAOYSA-N
XLogP8.98
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.59
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(4-but-3-enoxy-3-fluorophenoxy)methyl]phenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene
CID 89430722
1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxyphenyl)phenyl]methoxy]phenyl]-2,3-difluorobenzene
CID 89430006
2,3-difluoro-1-[4-[(2-fluoro-4-methylphenoxy)methyl]phenyl]-4-octoxybenzene
CID 58140915
1-[4-(4-ethylphenyl)-3-fluorophenyl]-2,3-difluoro-4-hexoxybenzene
CID 121369845
2,3-difluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]-4-pentoxybenzene
CID 121369863
1-(4-butoxyphenyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene
CID 89430437
2,3-difluoro-1-[4-(4-heptoxyphenyl)phenyl]-4-(4-propoxyphenyl)benzene
CID 19107947
2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-pentoxybenzene
CID 121369867
2,3-difluoro-1-[4-(methoxymethyl)phenyl]-4-(4-octoxyphenyl)benzene
CID 59928905
1-[4-(4-ethoxyphenyl)phenyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene
CID 19107911
1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene
CID 67842431
1-(4-ethylphenyl)-2,3-difluoro-4-(4-pentoxyphenyl)benzene
CID 162480776

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-butoxy-2-fluorophenyl)phenyl]methoxy]-2,3-difluoro-4-(4-propoxyphenyl)benzene?
The IUPAC name of 1-[[4-(4-butoxy-2-fluorophenyl)phenyl]methoxy]-2,3-difluoro-4-(4-propoxyphenyl)benzene (CID 89429715) is 1-[[4-(4-butoxy-2-fluorophenyl)phenyl]methoxy]-2,3-difluoro-4-(4-propoxyphenyl)benzene.
What is the SMILES notation for 1-[[4-(4-butoxy-2-fluorophenyl)phenyl]methoxy]-2,3-difluoro-4-(4-propoxyphenyl)benzene?
The canonical SMILES for 1-[[4-(4-butoxy-2-fluorophenyl)phenyl]methoxy]-2,3-difluoro-4-(4-propoxyphenyl)benzene is CCCCOc1ccc(-c2ccc(COc3ccc(-c4ccc(OCCC)cc4)c(F)c3F)cc2)c(F)c1.
What is the InChIKey of 1-[[4-(4-butoxy-2-fluorophenyl)phenyl]methoxy]-2,3-difluoro-4-(4-propoxyphenyl)benzene?
The InChIKey is BWSMTRGZRPXHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3O3/c1-3-5-19-37-26-14-15-27(29(33)20-26)23-8-6-22(7-9-23)21-38-30-17-16-28(31(34)32(30)35)24-10-12-25(13-11-24)36-18-4-2/h6-17,20H,3-5,18-19,21H2,1-2H3.
What are the key properties of 1-[[4-(4-butoxy-2-fluorophenyl)phenyl]methoxy]-2,3-difluoro-4-(4-propoxyphenyl)benzene?
1-[[4-(4-butoxy-2-fluorophenyl)phenyl]methoxy]-2,3-difluoro-4-(4-propoxyphenyl)benzene has a molecular weight of 520.59 g/mol, XLogP of 8.98, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-butoxy-2-fluorophenyl)phenyl]methoxy]-2,3-difluoro-4-(4-propoxyphenyl)benzene is sourced from PubChem (CID 89429715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).