1-(2,3-difluoro-4-methoxyphenyl)-4-[5-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenoxy]-3,3-dimethylpentoxy]-2,3-difluorobenzene

C33H28F8O3 — CID 134273678

IUPAC1-(2,3-difluoro-4-methoxyphenyl)-4-[5-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenoxy]-3,3-dimethylpentoxy]-2,3-difluorobenzene
SMILESCOc1ccc(-c2ccc(OCCC(C)(C)CCOc3ccc(-c4ccc(C)c(F)c4F)c(F)c3F)c(F)c2F)c(F)c1F
InChIInChI=1S/C33H28F8O3/c1-17-5-6-18(26(35)25(17)34)20-8-11-23(31(40)28(20)37)43-15-13-33(2,3)14-16-44-24-12-9-21(29(38)32(24)41)19-7-10-22(42-4)30(39)27(19)36/h5-12H,13-16H2,1-4H3
InChIKeyZASBWWVBOFIKCQ-UHFFFAOYSA-N
MW624.57 g/mol
LogP9.71
Rot. Bonds11

About 1-(2,3-difluoro-4-methoxyphenyl)-4-[5-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenoxy]-3,3-dimethylpentoxy]-2,3-difluorobenzene

1-(2,3-difluoro-4-methoxyphenyl)-4-[5-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenoxy]-3,3-dimethylpentoxy]-2,3-difluorobenzene (PubChem CID 134273678) has the molecular formula C33H28F8O3 and a molecular weight of 624.57 g/mol. Its IUPAC name is 1-(2,3-difluoro-4-methoxyphenyl)-4-[5-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenoxy]-3,3-dimethylpentoxy]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-(2,3-difluoro-4-methoxyphenyl)-4-[5-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenoxy]-3,3-dimethylpentoxy]-2,3-difluorobenzene
PubChem CID134273678
Molecular FormulaC33H28F8O3
Molecular Weight624.57 g/mol
Exact Mass624.19
IUPAC Name1-(2,3-difluoro-4-methoxyphenyl)-4-[5-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenoxy]-3,3-dimethylpentoxy]-2,3-difluorobenzene
SMILESCOc1ccc(-c2ccc(OCCC(C)(C)CCOc3ccc(-c4ccc(C)c(F)c4F)c(F)c3F)c(F)c2F)c(F)c1F
InChIInChI=1S/C33H28F8O3/c1-17-5-6-18(26(35)25(17)34)20-8-11-23(31(40)28(20)37)43-15-13-33(2,3)14-16-44-24-12-9-21(29(38)32(24)41)19-7-10-22(42-4)30(39)27(19)36/h5-12H,13-16H2,1-4H3
InChIKeyZASBWWVBOFIKCQ-UHFFFAOYSA-N
XLogP9.71
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.57
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(2,3-difluoro-4-methoxyphenyl)-4-[5-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenoxy]-3,3-dimethylpentoxy]-2,3-difluorobenzene with MolForge

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Related Compounds

1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-methylbenzene
CID 118188447
1-(2,3-difluoro-4-methoxyphenyl)-2,3-difluoro-4-prop-2-enoxybenzene
CID 118191628
1-butoxy-2,3-difluoro-4-methoxybenzene
CID 118933366
1-butoxy-4-[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-2,3-difluorophenyl]-2,3-difluorobenzene
CID 88856310
1-butoxy-2,3-difluoro-4-heptoxybenzene;1-butoxy-2,3-difluoro-4-hexoxybenzene;1-butoxy-2,3-difluoro-4-octoxybenzene;1-butoxy-2,3-difluoro-4-pentoxybenzene;2,3-difluoro-1-methoxy-4-nonoxybenzene;2,3-difluoro-1-methoxy-4-octoxybenzene
CID 159048658
3-(2,3-difluoro-4-methylphenyl)-4-methoxybenzoic acid
CID 107513998
2-(2,3-difluoro-4-methoxyphenyl)-5-methylpyridine
CID 19910946
1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-propoxybenzene
CID 125478760
bis(1-butoxy-2,3-difluoro-4-methylbenzene);bis(2,3-difluoro-1-hexoxy-4-methylbenzene);bis(2,3-difluoro-1-methyl-4-pentoxybenzene);bis(2,3-difluoro-1-methyl-4-propoxybenzene)
CID 162113743
1-[2,3-difluoro-4-(2-methoxyethyl)phenyl]-2,3-difluoro-4-propoxybenzene
CID 90128779
2,3-difluoro-1-[4-(4-methylphenyl)phenyl]-4-propoxybenzene
CID 145339830
2,3-difluoro-1-methoxy-4-[(4-methylphenyl)methoxy]benzene
CID 123795943

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluoro-4-methoxyphenyl)-4-[5-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenoxy]-3,3-dimethylpentoxy]-2,3-difluorobenzene?
The IUPAC name of 1-(2,3-difluoro-4-methoxyphenyl)-4-[5-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenoxy]-3,3-dimethylpentoxy]-2,3-difluorobenzene (CID 134273678) is 1-(2,3-difluoro-4-methoxyphenyl)-4-[5-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenoxy]-3,3-dimethylpentoxy]-2,3-difluorobenzene.
What is the SMILES notation for 1-(2,3-difluoro-4-methoxyphenyl)-4-[5-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenoxy]-3,3-dimethylpentoxy]-2,3-difluorobenzene?
The canonical SMILES for 1-(2,3-difluoro-4-methoxyphenyl)-4-[5-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenoxy]-3,3-dimethylpentoxy]-2,3-difluorobenzene is COc1ccc(-c2ccc(OCCC(C)(C)CCOc3ccc(-c4ccc(C)c(F)c4F)c(F)c3F)c(F)c2F)c(F)c1F.
What is the InChIKey of 1-(2,3-difluoro-4-methoxyphenyl)-4-[5-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenoxy]-3,3-dimethylpentoxy]-2,3-difluorobenzene?
The InChIKey is ZASBWWVBOFIKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F8O3/c1-17-5-6-18(26(35)25(17)34)20-8-11-23(31(40)28(20)37)43-15-13-33(2,3)14-16-44-24-12-9-21(29(38)32(24)41)19-7-10-22(42-4)30(39)27(19)36/h5-12H,13-16H2,1-4H3.
What are the key properties of 1-(2,3-difluoro-4-methoxyphenyl)-4-[5-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenoxy]-3,3-dimethylpentoxy]-2,3-difluorobenzene?
1-(2,3-difluoro-4-methoxyphenyl)-4-[5-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenoxy]-3,3-dimethylpentoxy]-2,3-difluorobenzene has a molecular weight of 624.57 g/mol, XLogP of 9.71, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluoro-4-methoxyphenyl)-4-[5-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenoxy]-3,3-dimethylpentoxy]-2,3-difluorobenzene is sourced from PubChem (CID 134273678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).