1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(6-methoxyhexoxy)phenyl]benzene

C27H30F2O3 — CID 90049279

IUPAC1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(6-methoxyhexoxy)phenyl]benzene
SMILESCCOc1ccc(-c2ccc(-c3ccc(OCCCCCCOC)cc3)c(F)c2F)cc1
InChIInChI=1S/C27H30F2O3/c1-3-31-22-12-8-20(9-13-22)24-16-17-25(27(29)26(24)28)21-10-14-23(15-11-21)32-19-7-5-4-6-18-30-2/h8-17H,3-7,18-19H2,1-2H3
InChIKeyIXGROYOEZFXWED-UHFFFAOYSA-N
MW440.53 g/mol
LogP7.28
Rot. Bonds12

About 1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(6-methoxyhexoxy)phenyl]benzene

1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(6-methoxyhexoxy)phenyl]benzene (PubChem CID 90049279) has the molecular formula C27H30F2O3 and a molecular weight of 440.53 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(6-methoxyhexoxy)phenyl]benzene.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(6-methoxyhexoxy)phenyl]benzene
PubChem CID90049279
Molecular FormulaC27H30F2O3
Molecular Weight440.53 g/mol
Exact Mass440.22
IUPAC Name1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(6-methoxyhexoxy)phenyl]benzene
SMILESCCOc1ccc(-c2ccc(-c3ccc(OCCCCCCOC)cc3)c(F)c2F)cc1
InChIInChI=1S/C27H30F2O3/c1-3-31-22-12-8-20(9-13-22)24-16-17-25(27(29)26(24)28)21-10-14-23(15-11-21)32-19-7-5-4-6-18-30-2/h8-17H,3-7,18-19H2,1-2H3
InChIKeyIXGROYOEZFXWED-UHFFFAOYSA-N
XLogP7.28
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 57.28
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-ethoxyphenyl)-2,3-difluoro-4-[4-(4-heptoxyphenyl)phenyl]benzene
CID 19107879
1-[4-(4-ethoxyphenyl)phenyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene
CID 19107911
2,3-difluoro-1-[4-(methoxymethyl)phenyl]-4-(4-octoxyphenyl)benzene
CID 59928905
2,3-difluoro-1-[4-(4-heptoxyphenyl)phenyl]-4-(4-propoxyphenyl)benzene
CID 19107947
4-(4-decoxyphenyl)-2,3-difluorophenol
CID 19430954
1-(4-decoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene;2,3-difluoro-1-(4-nonoxyphenyl)-4-(4-pentylphenyl)benzene;1-(4-dodecoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 88626083
1-(4-ethylphenyl)-2,3-difluoro-4-(4-pentoxyphenyl)benzene
CID 162480776
2,3-difluoro-1-(4-hexoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 70388550
2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-propylphenyl)phenyl]benzene
CID 19107873
2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-octylphenyl)phenyl]benzene
CID 19108037
2,3-difluoro-1-(4-octoxyphenyl)-4-pentylbenzene
CID 20665389
1-[4-(4-ethoxyphenyl)phenyl]-2,3-difluoro-4-octylbenzene
CID 54190896

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(6-methoxyhexoxy)phenyl]benzene?
The IUPAC name of 1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(6-methoxyhexoxy)phenyl]benzene (CID 90049279) is 1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(6-methoxyhexoxy)phenyl]benzene.
What is the SMILES notation for 1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(6-methoxyhexoxy)phenyl]benzene?
The canonical SMILES for 1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(6-methoxyhexoxy)phenyl]benzene is CCOc1ccc(-c2ccc(-c3ccc(OCCCCCCOC)cc3)c(F)c2F)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(6-methoxyhexoxy)phenyl]benzene?
The InChIKey is IXGROYOEZFXWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2O3/c1-3-31-22-12-8-20(9-13-22)24-16-17-25(27(29)26(24)28)21-10-14-23(15-11-21)32-19-7-5-4-6-18-30-2/h8-17H,3-7,18-19H2,1-2H3.
What are the key properties of 1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(6-methoxyhexoxy)phenyl]benzene?
1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(6-methoxyhexoxy)phenyl]benzene has a molecular weight of 440.53 g/mol, XLogP of 7.28, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(6-methoxyhexoxy)phenyl]benzene is sourced from PubChem (CID 90049279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).