2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)-3-hydroxypropyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid

C24H21Cl2FO5 — CID 156624344

IUPAC2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)-3-hydroxypropyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cc(Cl)c(Cc2ccc(O)c(C(CCO)c3ccc(F)cc3)c2)c(Cl)c1
InChIInChI=1S/C24H21Cl2FO5/c25-21-11-17(32-13-24(30)31)12-22(26)20(21)10-14-1-6-23(29)19(9-14)18(7-8-28)15-2-4-16(27)5-3-15/h1-6,9,11-12,18,28-29H,7-8,10,13H2,(H,30,31)
InChIKeyKOYXNPFANYJBIC-UHFFFAOYSA-N
MW479.33 g/mol
LogP5.41
Rot. Bonds9

About 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)-3-hydroxypropyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid

2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)-3-hydroxypropyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid (PubChem CID 156624344) has the molecular formula C24H21Cl2FO5 and a molecular weight of 479.33 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)-3-hydroxypropyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)-3-hydroxypropyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid
PubChem CID156624344
Molecular FormulaC24H21Cl2FO5
Molecular Weight479.33 g/mol
Exact Mass478.08
IUPAC Name2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)-3-hydroxypropyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cc(Cl)c(Cc2ccc(O)c(C(CCO)c3ccc(F)cc3)c2)c(Cl)c1
InChIInChI=1S/C24H21Cl2FO5/c25-21-11-17(32-13-24(30)31)12-22(26)20(21)10-14-1-6-23(29)19(9-14)18(7-8-28)15-2-4-16(27)5-3-15/h1-6,9,11-12,18,28-29H,7-8,10,13H2,(H,30,31)
InChIKeyKOYXNPFANYJBIC-UHFFFAOYSA-N
XLogP5.41
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.33
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]acetate
CID 155686191
2-[3,5-dichloro-4-[[3-(3-chloro-4,5-difluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid
CID 169189036
2-[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dichlorophenoxy]-N-methylacetamide
CID 166119137
2-[3,5-dichloro-4-[[3-(2-fluoro-4-pyridinyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid
CID 169189009
2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)-2-fluorophenyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid
CID 155686240
2-[3,5-dichloro-4-[[3-(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid
CID 155686174
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-propan-2-ylacetamide
CID 166119149
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-fluoroethyl)acetamide
CID 139426657
2-[3,5-dichloro-4-[[3-(furan-3-ylmethyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid
CID 155686149
2-[3,5-dichloro-4-[[4-hydroxy-3-(thiophen-2-ylmethyl)phenyl]methyl]phenoxy]acetic acid
CID 155686165
2-[3,5-dichloro-4-[[2,6-dideuterio-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid
CID 169318833
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-prop-2-ynylacetamide
CID 139426677

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)-3-hydroxypropyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)-3-hydroxypropyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid (CID 156624344) is 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)-3-hydroxypropyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)-3-hydroxypropyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)-3-hydroxypropyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid is O=C(O)COc1cc(Cl)c(Cc2ccc(O)c(C(CCO)c3ccc(F)cc3)c2)c(Cl)c1.
What is the InChIKey of 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)-3-hydroxypropyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid?
The InChIKey is KOYXNPFANYJBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2FO5/c25-21-11-17(32-13-24(30)31)12-22(26)20(21)10-14-1-6-23(29)19(9-14)18(7-8-28)15-2-4-16(27)5-3-15/h1-6,9,11-12,18,28-29H,7-8,10,13H2,(H,30,31).
What are the key properties of 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)-3-hydroxypropyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid?
2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)-3-hydroxypropyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid has a molecular weight of 479.33 g/mol, XLogP of 5.41, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)-3-hydroxypropyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 156624344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).