2-fluoro-1-[[4-[2-[3-fluoro-4-(methoxymethyl)phenyl]propyl]phenoxy]methyl]-4-propan-2-ylbenzene

C27H30F2O2 — CID 174350255

IUPAC2-fluoro-1-[[4-[2-[3-fluoro-4-(methoxymethyl)phenyl]propyl]phenoxy]methyl]-4-propan-2-ylbenzene
SMILESCOCc1ccc(C(C)Cc2ccc(OCc3ccc(C(C)C)cc3F)cc2)cc1F
InChIInChI=1S/C27H30F2O2/c1-18(2)21-7-9-24(26(28)14-21)17-31-25-11-5-20(6-12-25)13-19(3)22-8-10-23(16-30-4)27(29)15-22/h5-12,14-15,18-19H,13,16-17H2,1-4H3
InChIKeyASTIJQUIPSSIDW-UHFFFAOYSA-N
MW424.53 g/mol
LogP7.16
Rot. Bonds9

About 2-fluoro-1-[[4-[2-[3-fluoro-4-(methoxymethyl)phenyl]propyl]phenoxy]methyl]-4-propan-2-ylbenzene

2-fluoro-1-[[4-[2-[3-fluoro-4-(methoxymethyl)phenyl]propyl]phenoxy]methyl]-4-propan-2-ylbenzene (PubChem CID 174350255) has the molecular formula C27H30F2O2 and a molecular weight of 424.53 g/mol. Its IUPAC name is 2-fluoro-1-[[4-[2-[3-fluoro-4-(methoxymethyl)phenyl]propyl]phenoxy]methyl]-4-propan-2-ylbenzene.

Molecular Properties

Compound Name2-fluoro-1-[[4-[2-[3-fluoro-4-(methoxymethyl)phenyl]propyl]phenoxy]methyl]-4-propan-2-ylbenzene
PubChem CID174350255
Molecular FormulaC27H30F2O2
Molecular Weight424.53 g/mol
Exact Mass424.22
IUPAC Name2-fluoro-1-[[4-[2-[3-fluoro-4-(methoxymethyl)phenyl]propyl]phenoxy]methyl]-4-propan-2-ylbenzene
SMILESCOCc1ccc(C(C)Cc2ccc(OCc3ccc(C(C)C)cc3F)cc2)cc1F
InChIInChI=1S/C27H30F2O2/c1-18(2)21-7-9-24(26(28)14-21)17-31-25-11-5-20(6-12-25)13-19(3)22-8-10-23(16-30-4)27(29)15-22/h5-12,14-15,18-19H,13,16-17H2,1-4H3
InChIKeyASTIJQUIPSSIDW-UHFFFAOYSA-N
XLogP7.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.53
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[[4-[2-[3-fluoro-4-(methoxymethyl)phenyl]propyl]phenoxy]methyl]-4-propan-2-ylbenzene?
The IUPAC name of 2-fluoro-1-[[4-[2-[3-fluoro-4-(methoxymethyl)phenyl]propyl]phenoxy]methyl]-4-propan-2-ylbenzene (CID 174350255) is 2-fluoro-1-[[4-[2-[3-fluoro-4-(methoxymethyl)phenyl]propyl]phenoxy]methyl]-4-propan-2-ylbenzene.
What is the SMILES notation for 2-fluoro-1-[[4-[2-[3-fluoro-4-(methoxymethyl)phenyl]propyl]phenoxy]methyl]-4-propan-2-ylbenzene?
The canonical SMILES for 2-fluoro-1-[[4-[2-[3-fluoro-4-(methoxymethyl)phenyl]propyl]phenoxy]methyl]-4-propan-2-ylbenzene is COCc1ccc(C(C)Cc2ccc(OCc3ccc(C(C)C)cc3F)cc2)cc1F.
What is the InChIKey of 2-fluoro-1-[[4-[2-[3-fluoro-4-(methoxymethyl)phenyl]propyl]phenoxy]methyl]-4-propan-2-ylbenzene?
The InChIKey is ASTIJQUIPSSIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2O2/c1-18(2)21-7-9-24(26(28)14-21)17-31-25-11-5-20(6-12-25)13-19(3)22-8-10-23(16-30-4)27(29)15-22/h5-12,14-15,18-19H,13,16-17H2,1-4H3.
What are the key properties of 2-fluoro-1-[[4-[2-[3-fluoro-4-(methoxymethyl)phenyl]propyl]phenoxy]methyl]-4-propan-2-ylbenzene?
2-fluoro-1-[[4-[2-[3-fluoro-4-(methoxymethyl)phenyl]propyl]phenoxy]methyl]-4-propan-2-ylbenzene has a molecular weight of 424.53 g/mol, XLogP of 7.16, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[[4-[2-[3-fluoro-4-(methoxymethyl)phenyl]propyl]phenoxy]methyl]-4-propan-2-ylbenzene is sourced from PubChem (CID 174350255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).