2-[3,5-dichloro-4-[[3-(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid

C25H21Cl2FO4 — CID 155686174

IUPAC2-[3,5-dichloro-4-[[3-(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cc(Cl)c(Cc2ccc(O)c(C3CCCc4cc(F)ccc43)c2)c(Cl)c1
InChIInChI=1S/C25H21Cl2FO4/c26-22-11-17(32-13-25(30)31)12-23(27)21(22)9-14-4-7-24(29)20(8-14)19-3-1-2-15-10-16(28)5-6-18(15)19/h4-8,10-12,19,29H,1-3,9,13H2,(H,30,31)
InChIKeyFSHWJYLDNFPGDZ-UHFFFAOYSA-N
MW475.34 g/mol
LogP6.36
Rot. Bonds6

About 2-[3,5-dichloro-4-[[3-(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid

2-[3,5-dichloro-4-[[3-(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid (PubChem CID 155686174) has the molecular formula C25H21Cl2FO4 and a molecular weight of 475.34 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[3-(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[3-(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid
PubChem CID155686174
Molecular FormulaC25H21Cl2FO4
Molecular Weight475.34 g/mol
Exact Mass474.08
IUPAC Name2-[3,5-dichloro-4-[[3-(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cc(Cl)c(Cc2ccc(O)c(C3CCCc4cc(F)ccc43)c2)c(Cl)c1
InChIInChI=1S/C25H21Cl2FO4/c26-22-11-17(32-13-25(30)31)12-23(27)21(22)9-14-4-7-24(29)20(8-14)19-3-1-2-15-10-16(28)5-6-18(15)19/h4-8,10-12,19,29H,1-3,9,13H2,(H,30,31)
InChIKeyFSHWJYLDNFPGDZ-UHFFFAOYSA-N
XLogP6.36
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.34
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[3-(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3,5-dichloro-4-[[3-(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid (CID 155686174) is 2-[3,5-dichloro-4-[[3-(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-[[3-(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3,5-dichloro-4-[[3-(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid is O=C(O)COc1cc(Cl)c(Cc2ccc(O)c(C3CCCc4cc(F)ccc43)c2)c(Cl)c1.
What is the InChIKey of 2-[3,5-dichloro-4-[[3-(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid?
The InChIKey is FSHWJYLDNFPGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2FO4/c26-22-11-17(32-13-25(30)31)12-23(27)21(22)9-14-4-7-24(29)20(8-14)19-3-1-2-15-10-16(28)5-6-18(15)19/h4-8,10-12,19,29H,1-3,9,13H2,(H,30,31).
What are the key properties of 2-[3,5-dichloro-4-[[3-(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid?
2-[3,5-dichloro-4-[[3-(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid has a molecular weight of 475.34 g/mol, XLogP of 6.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[[3-(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 155686174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).