2-[4-chloro-2-[[3-(4-fluorophenoxy)azetidin-1-yl]methyl]phenoxy]acetic acid

C18H17ClFNO4 — CID 77090451

IUPAC2-[4-chloro-2-[[3-(4-fluorophenoxy)azetidin-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1CN1CC(Oc2ccc(F)cc2)C1
InChIInChI=1S/C18H17ClFNO4/c19-13-1-6-17(24-11-18(22)23)12(7-13)8-21-9-16(10-21)25-15-4-2-14(20)3-5-15/h1-7,16H,8-11H2,(H,22,23)
InChIKeyIBWDTVOKQGVMRS-UHFFFAOYSA-N
MW365.79 g/mol
LogP3.21
Rot. Bonds7

About 2-[4-chloro-2-[[3-(4-fluorophenoxy)azetidin-1-yl]methyl]phenoxy]acetic acid

2-[4-chloro-2-[[3-(4-fluorophenoxy)azetidin-1-yl]methyl]phenoxy]acetic acid (PubChem CID 77090451) has the molecular formula C18H17ClFNO4 and a molecular weight of 365.79 g/mol. Its IUPAC name is 2-[4-chloro-2-[[3-(4-fluorophenoxy)azetidin-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[[3-(4-fluorophenoxy)azetidin-1-yl]methyl]phenoxy]acetic acid
PubChem CID77090451
Molecular FormulaC18H17ClFNO4
Molecular Weight365.79 g/mol
Exact Mass365.08
IUPAC Name2-[4-chloro-2-[[3-(4-fluorophenoxy)azetidin-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1CN1CC(Oc2ccc(F)cc2)C1
InChIInChI=1S/C18H17ClFNO4/c19-13-1-6-17(24-11-18(22)23)12(7-13)8-21-9-16(10-21)25-15-4-2-14(20)3-5-15/h1-7,16H,8-11H2,(H,22,23)
InChIKeyIBWDTVOKQGVMRS-UHFFFAOYSA-N
XLogP3.21
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.79
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-chloro-2-[[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]phenoxy]acetic acid
CID 11633154
2-[4-chloro-2-[[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]acetic acid
CID 74232928
2-[4-chloro-2-[[4-[(4-fluorophenyl)methoxysulfonyl]piperazin-1-yl]methyl]phenoxy]acetic acid
CID 87801849
2-[4-chloro-2-[[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 99933372
2-[2-[(5-aminotetrazol-1-yl)methyl]-4-chlorophenoxy]-1-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone
CID 10345328
2-[4-chloro-2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenoxy]acetic acid
CID 11540196
2-[4-chloro-2-[[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 135107899
2-[4-chloro-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenoxy]acetic acid
CID 11655157
2-[2-[[(3aS,5R,6R,7aR)-5-acetamido-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-4-chlorophenoxy]acetic acid
CID 172672856
2-[4-chloro-2-[[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid
CID 73058896
2-[4-chloro-2-[[4-(methanesulfonamido)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 135107410
2-[4-chloro-2-[[4-(3-oxo-3-phenylpropyl)piperazin-1-yl]methyl]phenoxy]acetic acid
CID 69351894

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[[3-(4-fluorophenoxy)azetidin-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[[3-(4-fluorophenoxy)azetidin-1-yl]methyl]phenoxy]acetic acid (CID 77090451) is 2-[4-chloro-2-[[3-(4-fluorophenoxy)azetidin-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[[3-(4-fluorophenoxy)azetidin-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[[3-(4-fluorophenoxy)azetidin-1-yl]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1CN1CC(Oc2ccc(F)cc2)C1.
What is the InChIKey of 2-[4-chloro-2-[[3-(4-fluorophenoxy)azetidin-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is IBWDTVOKQGVMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO4/c19-13-1-6-17(24-11-18(22)23)12(7-13)8-21-9-16(10-21)25-15-4-2-14(20)3-5-15/h1-7,16H,8-11H2,(H,22,23).
What are the key properties of 2-[4-chloro-2-[[3-(4-fluorophenoxy)azetidin-1-yl]methyl]phenoxy]acetic acid?
2-[4-chloro-2-[[3-(4-fluorophenoxy)azetidin-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 365.79 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[[3-(4-fluorophenoxy)azetidin-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 77090451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).