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

C27H28FNO3 — CID 58218679

IUPAC2-[(2S)-1-[4-[[4-(2-fluoro-5-methylphenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid
SMILESCc1ccc(F)c(-c2ccc(COc3ccc(N4CCC[C@H]4CC(=O)O)cc3)cc2C)c1
InChIInChI=1S/C27H28FNO3/c1-18-5-12-26(28)25(14-18)24-11-6-20(15-19(24)2)17-32-23-9-7-21(8-10-23)29-13-3-4-22(29)16-27(30)31/h5-12,14-15,22H,3-4,13,16-17H2,1-2H3,(H,30,31)/t22-/m0/s1
InChIKeyKDAIFXIJGSEMIT-QFIPXVFZSA-N
MW433.52 g/mol
LogP6.13
Rot. Bonds7

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

2-[(2S)-1-[4-[[4-(2-fluoro-5-methylphenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid (PubChem CID 58218679) has the molecular formula C27H28FNO3 and a molecular weight of 433.52 g/mol. Its IUPAC name is 2-[(2S)-1-[4-[[4-(2-fluoro-5-methylphenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-1-[4-[[4-(2-fluoro-5-methylphenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid
PubChem CID58218679
Molecular FormulaC27H28FNO3
Molecular Weight433.52 g/mol
Exact Mass433.21
IUPAC Name2-[(2S)-1-[4-[[4-(2-fluoro-5-methylphenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid
SMILESCc1ccc(F)c(-c2ccc(COc3ccc(N4CCC[C@H]4CC(=O)O)cc3)cc2C)c1
InChIInChI=1S/C27H28FNO3/c1-18-5-12-26(28)25(14-18)24-11-6-20(15-19(24)2)17-32-23-9-7-21(8-10-23)29-13-3-4-22(29)16-27(30)31/h5-12,14-15,22H,3-4,13,16-17H2,1-2H3,(H,30,31)/t22-/m0/s1
InChIKeyKDAIFXIJGSEMIT-QFIPXVFZSA-N
XLogP6.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.52
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[4-[[4-(2-fluoro-5-methylphenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-1-[4-[[4-(2-fluoro-5-methylphenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid (CID 58218679) is 2-[(2S)-1-[4-[[4-(2-fluoro-5-methylphenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-1-[4-[[4-(2-fluoro-5-methylphenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-1-[4-[[4-(2-fluoro-5-methylphenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid is Cc1ccc(F)c(-c2ccc(COc3ccc(N4CCC[C@H]4CC(=O)O)cc3)cc2C)c1.
What is the InChIKey of 2-[(2S)-1-[4-[[4-(2-fluoro-5-methylphenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is KDAIFXIJGSEMIT-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H28FNO3/c1-18-5-12-26(28)25(14-18)24-11-6-20(15-19(24)2)17-32-23-9-7-21(8-10-23)29-13-3-4-22(29)16-27(30)31/h5-12,14-15,22H,3-4,13,16-17H2,1-2H3,(H,30,31)/t22-/m0/s1.
What are the key properties of 2-[(2S)-1-[4-[[4-(2-fluoro-5-methylphenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid?
2-[(2S)-1-[4-[[4-(2-fluoro-5-methylphenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 433.52 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[4-[[4-(2-fluoro-5-methylphenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 58218679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).