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

C25H21Cl2FO4 — CID 155686147

IUPAC2-[3,5-dichloro-4-[[3-[cyclopropyl-(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cc(Cl)c(Cc2ccc(O)c(C(c3ccc(F)cc3)C3CC3)c2)c(Cl)c1
InChIInChI=1S/C25H21Cl2FO4/c26-21-11-18(32-13-24(30)31)12-22(27)19(21)9-14-1-8-23(29)20(10-14)25(15-2-3-15)16-4-6-17(28)7-5-16/h1,4-8,10-12,15,25,29H,2-3,9,13H2,(H,30,31)
InChIKeyXQPGBSKUFUZPCU-UHFFFAOYSA-N
MW475.34 g/mol
LogP6.43
Rot. Bonds8

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

2-[3,5-dichloro-4-[[3-[cyclopropyl-(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid (PubChem CID 155686147) has the molecular formula C25H21Cl2FO4 and a molecular weight of 475.34 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[3-[cyclopropyl-(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[3-[cyclopropyl-(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid
PubChem CID155686147
Molecular FormulaC25H21Cl2FO4
Molecular Weight475.34 g/mol
Exact Mass474.08
IUPAC Name2-[3,5-dichloro-4-[[3-[cyclopropyl-(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cc(Cl)c(Cc2ccc(O)c(C(c3ccc(F)cc3)C3CC3)c2)c(Cl)c1
InChIInChI=1S/C25H21Cl2FO4/c26-21-11-18(32-13-24(30)31)12-22(27)19(21)9-14-1-8-23(29)20(10-14)25(15-2-3-15)16-4-6-17(28)7-5-16/h1,4-8,10-12,15,25,29H,2-3,9,13H2,(H,30,31)
InChIKeyXQPGBSKUFUZPCU-UHFFFAOYSA-N
XLogP6.43
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.34
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[3,5-dichloro-4-[[3-[cyclopropyl-(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid with MolForge

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Related Compounds

Yny8RD8myn
CID 132145547
2-[4-[3-(1-Adamantyl)-4-hydroxyphenyl]-3-chlorophenoxy]acetic acid
CID 53260732
4-[2-[(2,6-Dichlorophenyl)methoxy]-5-prop-2-enylphenyl]-2-prop-2-enylphenol
CID 156010492
2-[4-[(2,6-Dichlorophenyl)methoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol
CID 156013787
2-[4-(3-Chloro-4-fluorophenyl)-2-cyclohexylphenoxy]acetic acid
CID 11674960
(Z)-8-[2-[(2-chlorophenyl)methoxy]-5-fluorophenyl]-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]oct-7-enoic acid
CID 16224805
(E)-8-[2-[(2-chlorophenyl)methoxy]-5-fluorophenyl]-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]oct-7-enoic acid
CID 16224806
2-[2-(2-Chlorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 58333678
2-[2-(2-Chloro-4-hydroxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 58333696
(2S)-2-[2-(2,4-dichlorophenyl)-4-fluorophenoxy]propanoic acid
CID 58333703
8-[2-[(2-Chlorophenyl)methoxy]-5-fluorophenyl]-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]oct-7-enoic acid
CID 67492873
2-[3,5-Dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]ethyl-hydroxy-oxophosphanium
CID 68532850

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[3-[cyclopropyl-(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3,5-dichloro-4-[[3-[cyclopropyl-(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid (CID 155686147) is 2-[3,5-dichloro-4-[[3-[cyclopropyl-(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-[[3-[cyclopropyl-(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3,5-dichloro-4-[[3-[cyclopropyl-(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid is O=C(O)COc1cc(Cl)c(Cc2ccc(O)c(C(c3ccc(F)cc3)C3CC3)c2)c(Cl)c1.
What is the InChIKey of 2-[3,5-dichloro-4-[[3-[cyclopropyl-(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid?
The InChIKey is XQPGBSKUFUZPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2FO4/c26-21-11-18(32-13-24(30)31)12-22(27)19(21)9-14-1-8-23(29)20(10-14)25(15-2-3-15)16-4-6-17(28)7-5-16/h1,4-8,10-12,15,25,29H,2-3,9,13H2,(H,30,31).
What are the key properties of 2-[3,5-dichloro-4-[[3-[cyclopropyl-(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid?
2-[3,5-dichloro-4-[[3-[cyclopropyl-(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid has a molecular weight of 475.34 g/mol, XLogP of 6.43, 8 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-[cyclopropyl-(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 155686147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).