2-[(2S)-1-[4-[3-(2-fluoro-5-methoxyphenyl)-2-methylphenoxy]phenyl]pyrrolidin-2-yl]acetic acid

C26H26FNO4 — CID 67085353

IUPAC2-[(2S)-1-[4-[3-(2-fluoro-5-methoxyphenyl)-2-methylphenoxy]phenyl]pyrrolidin-2-yl]acetic acid
SMILESCOc1ccc(F)c(-c2cccc(Oc3ccc(N4CCC[C@H]4CC(=O)O)cc3)c2C)c1
InChIInChI=1S/C26H26FNO4/c1-17-22(23-16-21(31-2)12-13-24(23)27)6-3-7-25(17)32-20-10-8-18(9-11-20)28-14-4-5-19(28)15-26(29)30/h3,6-13,16,19H,4-5,14-15H2,1-2H3,(H,29,30)/t19-/m0/s1
InChIKeyVEOLGWAHAMQTCL-IBGZPJMESA-N
MW435.50 g/mol
LogP6.05
Rot. Bonds7

About 2-[(2S)-1-[4-[3-(2-fluoro-5-methoxyphenyl)-2-methylphenoxy]phenyl]pyrrolidin-2-yl]acetic acid

2-[(2S)-1-[4-[3-(2-fluoro-5-methoxyphenyl)-2-methylphenoxy]phenyl]pyrrolidin-2-yl]acetic acid (PubChem CID 67085353) has the molecular formula C26H26FNO4 and a molecular weight of 435.50 g/mol. Its IUPAC name is 2-[(2S)-1-[4-[3-(2-fluoro-5-methoxyphenyl)-2-methylphenoxy]phenyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-1-[4-[3-(2-fluoro-5-methoxyphenyl)-2-methylphenoxy]phenyl]pyrrolidin-2-yl]acetic acid
PubChem CID67085353
Molecular FormulaC26H26FNO4
Molecular Weight435.50 g/mol
Exact Mass435.18
IUPAC Name2-[(2S)-1-[4-[3-(2-fluoro-5-methoxyphenyl)-2-methylphenoxy]phenyl]pyrrolidin-2-yl]acetic acid
SMILESCOc1ccc(F)c(-c2cccc(Oc3ccc(N4CCC[C@H]4CC(=O)O)cc3)c2C)c1
InChIInChI=1S/C26H26FNO4/c1-17-22(23-16-21(31-2)12-13-24(23)27)6-3-7-25(17)32-20-10-8-18(9-11-20)28-14-4-5-19(28)15-26(29)30/h3,6-13,16,19H,4-5,14-15H2,1-2H3,(H,29,30)/t19-/m0/s1
InChIKeyVEOLGWAHAMQTCL-IBGZPJMESA-N
XLogP6.05
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.50
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S,4S)-1-[4-(4-methoxy-2-methylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
CID 51031010
2-[(2S)-1-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 58218571
2-[(2S)-1-[4-(2-methylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid
CID 58218638
2-[(2S,4S)-1-[4-(2-methylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
CID 58218651
2-[(2S,4S)-4-methoxy-1-[4-(2-methylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid
CID 58218655
2-[(2S,4S)-1-[4-(2,3-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
CID 58218709
2-[(2S,4S)-1-[4-(2,6-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
CID 58218726
2-[(2S)-1-[4-(2-fluorophenoxy)phenyl]pyrrolidin-2-yl]acetic acid
CID 58218740
2-[(2S,4S)-1-[4-(2-methyl-4-phenylmethoxyphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
CID 67085761
2-[2-[4-[4-(3-Methoxyphenyl)-2-methylphenoxy]phenyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 75204006
2-[(2S,4S)-4-(trifluoromethyl)-1-[4-[2-(trifluoromethyl)phenoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 87265393
2-[(2R,4R)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
CID 132606863

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[4-[3-(2-fluoro-5-methoxyphenyl)-2-methylphenoxy]phenyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-1-[4-[3-(2-fluoro-5-methoxyphenyl)-2-methylphenoxy]phenyl]pyrrolidin-2-yl]acetic acid (CID 67085353) is 2-[(2S)-1-[4-[3-(2-fluoro-5-methoxyphenyl)-2-methylphenoxy]phenyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-1-[4-[3-(2-fluoro-5-methoxyphenyl)-2-methylphenoxy]phenyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-1-[4-[3-(2-fluoro-5-methoxyphenyl)-2-methylphenoxy]phenyl]pyrrolidin-2-yl]acetic acid is COc1ccc(F)c(-c2cccc(Oc3ccc(N4CCC[C@H]4CC(=O)O)cc3)c2C)c1.
What is the InChIKey of 2-[(2S)-1-[4-[3-(2-fluoro-5-methoxyphenyl)-2-methylphenoxy]phenyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is VEOLGWAHAMQTCL-IBGZPJMESA-N. The full InChI is InChI=1S/C26H26FNO4/c1-17-22(23-16-21(31-2)12-13-24(23)27)6-3-7-25(17)32-20-10-8-18(9-11-20)28-14-4-5-19(28)15-26(29)30/h3,6-13,16,19H,4-5,14-15H2,1-2H3,(H,29,30)/t19-/m0/s1.
What are the key properties of 2-[(2S)-1-[4-[3-(2-fluoro-5-methoxyphenyl)-2-methylphenoxy]phenyl]pyrrolidin-2-yl]acetic acid?
2-[(2S)-1-[4-[3-(2-fluoro-5-methoxyphenyl)-2-methylphenoxy]phenyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 435.50 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[4-[3-(2-fluoro-5-methoxyphenyl)-2-methylphenoxy]phenyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 67085353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).