2-[3,5-dichloro-4-[[3-(furan-3-ylmethyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid

C20H16Cl2O5 — CID 155686149

IUPAC2-[3,5-dichloro-4-[[3-(furan-3-ylmethyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cc(Cl)c(Cc2ccc(O)c(Cc3ccoc3)c2)c(Cl)c1
InChIInChI=1S/C20H16Cl2O5/c21-17-8-15(27-11-20(24)25)9-18(22)16(17)7-12-1-2-19(23)14(5-12)6-13-3-4-26-10-13/h1-5,8-10,23H,6-7,11H2,(H,24,25)
InChIKeyMENLBUVFJLTVHN-UHFFFAOYSA-N
MW407.25 g/mol
LogP4.94
Rot. Bonds7

About 2-[3,5-dichloro-4-[[3-(furan-3-ylmethyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid

2-[3,5-dichloro-4-[[3-(furan-3-ylmethyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid (PubChem CID 155686149) has the molecular formula C20H16Cl2O5 and a molecular weight of 407.25 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[3-(furan-3-ylmethyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[3-(furan-3-ylmethyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid
PubChem CID155686149
Molecular FormulaC20H16Cl2O5
Molecular Weight407.25 g/mol
Exact Mass406.04
IUPAC Name2-[3,5-dichloro-4-[[3-(furan-3-ylmethyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cc(Cl)c(Cc2ccc(O)c(Cc3ccoc3)c2)c(Cl)c1
InChIInChI=1S/C20H16Cl2O5/c21-17-8-15(27-11-20(24)25)9-18(22)16(17)7-12-1-2-19(23)14(5-12)6-13-3-4-26-10-13/h1-5,8-10,23H,6-7,11H2,(H,24,25)
InChIKeyMENLBUVFJLTVHN-UHFFFAOYSA-N
XLogP4.94
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.25
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3,5-dichloro-4-[[4-hydroxy-3-(thiophen-2-ylmethyl)phenyl]methyl]phenoxy]acetic acid
CID 155686165
2-[3,5-dichloro-4-[[3-(3-chloro-4,5-difluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid
CID 169189036
1-[3,5-dichloro-4-[[4-hydroxy-3-(thiophen-3-ylmethyl)phenyl]methyl]phenoxy]propan-2-one
CID 160867262
methyl 2-[3,5-dichloro-4-[[4-hydroxy-3-(pyridin-4-ylmethyl)phenyl]methyl]phenoxy]acetate
CID 155686315
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-[1-(4-fluorophenyl)-3-hydroxypropyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid
CID 156624344
2-[3,5-dichloro-4-[[3-(4-chloro-3,5-difluorophenyl)phenyl]methyl]phenoxy]acetic acid
CID 169189105
2-[3,5-dichloro-4-[[3-(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid
CID 155686174
2-[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dichlorophenoxy]-N-methylacetamide
CID 166119137
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]acetohydrazide
CID 139426720

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[3-(furan-3-ylmethyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3,5-dichloro-4-[[3-(furan-3-ylmethyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid (CID 155686149) is 2-[3,5-dichloro-4-[[3-(furan-3-ylmethyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-[[3-(furan-3-ylmethyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3,5-dichloro-4-[[3-(furan-3-ylmethyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid is O=C(O)COc1cc(Cl)c(Cc2ccc(O)c(Cc3ccoc3)c2)c(Cl)c1.
What is the InChIKey of 2-[3,5-dichloro-4-[[3-(furan-3-ylmethyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid?
The InChIKey is MENLBUVFJLTVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2O5/c21-17-8-15(27-11-20(24)25)9-18(22)16(17)7-12-1-2-19(23)14(5-12)6-13-3-4-26-10-13/h1-5,8-10,23H,6-7,11H2,(H,24,25).
What are the key properties of 2-[3,5-dichloro-4-[[3-(furan-3-ylmethyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid?
2-[3,5-dichloro-4-[[3-(furan-3-ylmethyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid has a molecular weight of 407.25 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[[3-(furan-3-ylmethyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 155686149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).