2-[2-[[5-[3-(1-amino-2-hydroxyethyl)phenyl]-2-fluoro-3-(oxolan-2-ylmethylamino)phenyl]methoxy]phenyl]acetic acid

C28H31FN2O5 — CID 123971213

IUPAC2-[2-[[5-[3-(1-amino-2-hydroxyethyl)phenyl]-2-fluoro-3-(oxolan-2-ylmethylamino)phenyl]methoxy]phenyl]acetic acid
SMILESNC(CO)c1cccc(-c2cc(COc3ccccc3CC(=O)O)c(F)c(NCC3CCCO3)c2)c1
InChIInChI=1S/C28H31FN2O5/c29-28-22(17-36-26-9-2-1-5-20(26)14-27(33)34)12-21(13-25(28)31-15-23-8-4-10-35-23)18-6-3-7-19(11-18)24(30)16-32/h1-3,5-7,9,11-13,23-24,31-32H,4,8,10,14-17,30H2,(H,33,34)
InChIKeyANRZZYDYHXBBHY-UHFFFAOYSA-N
MW494.56 g/mol
LogP4.28
Rot. Bonds11

About 2-[2-[[5-[3-(1-amino-2-hydroxyethyl)phenyl]-2-fluoro-3-(oxolan-2-ylmethylamino)phenyl]methoxy]phenyl]acetic acid

2-[2-[[5-[3-(1-amino-2-hydroxyethyl)phenyl]-2-fluoro-3-(oxolan-2-ylmethylamino)phenyl]methoxy]phenyl]acetic acid (PubChem CID 123971213) has the molecular formula C28H31FN2O5 and a molecular weight of 494.56 g/mol. Its IUPAC name is 2-[2-[[5-[3-(1-amino-2-hydroxyethyl)phenyl]-2-fluoro-3-(oxolan-2-ylmethylamino)phenyl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[5-[3-(1-amino-2-hydroxyethyl)phenyl]-2-fluoro-3-(oxolan-2-ylmethylamino)phenyl]methoxy]phenyl]acetic acid
PubChem CID123971213
Molecular FormulaC28H31FN2O5
Molecular Weight494.56 g/mol
Exact Mass494.22
IUPAC Name2-[2-[[5-[3-(1-amino-2-hydroxyethyl)phenyl]-2-fluoro-3-(oxolan-2-ylmethylamino)phenyl]methoxy]phenyl]acetic acid
SMILESNC(CO)c1cccc(-c2cc(COc3ccccc3CC(=O)O)c(F)c(NCC3CCCO3)c2)c1
InChIInChI=1S/C28H31FN2O5/c29-28-22(17-36-26-9-2-1-5-20(26)14-27(33)34)12-21(13-25(28)31-15-23-8-4-10-35-23)18-6-3-7-19(11-18)24(30)16-32/h1-3,5-7,9,11-13,23-24,31-32H,4,8,10,14-17,30H2,(H,33,34)
InChIKeyANRZZYDYHXBBHY-UHFFFAOYSA-N
XLogP4.28
TPSA114.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[3-(1-amino-2-hydroxyethyl)phenyl]-2-fluoro-3-(oxolan-2-ylmethylamino)phenyl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[5-[3-(1-amino-2-hydroxyethyl)phenyl]-2-fluoro-3-(oxolan-2-ylmethylamino)phenyl]methoxy]phenyl]acetic acid (CID 123971213) is 2-[2-[[5-[3-(1-amino-2-hydroxyethyl)phenyl]-2-fluoro-3-(oxolan-2-ylmethylamino)phenyl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[5-[3-(1-amino-2-hydroxyethyl)phenyl]-2-fluoro-3-(oxolan-2-ylmethylamino)phenyl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[5-[3-(1-amino-2-hydroxyethyl)phenyl]-2-fluoro-3-(oxolan-2-ylmethylamino)phenyl]methoxy]phenyl]acetic acid is NC(CO)c1cccc(-c2cc(COc3ccccc3CC(=O)O)c(F)c(NCC3CCCO3)c2)c1.
What is the InChIKey of 2-[2-[[5-[3-(1-amino-2-hydroxyethyl)phenyl]-2-fluoro-3-(oxolan-2-ylmethylamino)phenyl]methoxy]phenyl]acetic acid?
The InChIKey is ANRZZYDYHXBBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O5/c29-28-22(17-36-26-9-2-1-5-20(26)14-27(33)34)12-21(13-25(28)31-15-23-8-4-10-35-23)18-6-3-7-19(11-18)24(30)16-32/h1-3,5-7,9,11-13,23-24,31-32H,4,8,10,14-17,30H2,(H,33,34).
What are the key properties of 2-[2-[[5-[3-(1-amino-2-hydroxyethyl)phenyl]-2-fluoro-3-(oxolan-2-ylmethylamino)phenyl]methoxy]phenyl]acetic acid?
2-[2-[[5-[3-(1-amino-2-hydroxyethyl)phenyl]-2-fluoro-3-(oxolan-2-ylmethylamino)phenyl]methoxy]phenyl]acetic acid has a molecular weight of 494.56 g/mol, XLogP of 4.28, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-[3-(1-amino-2-hydroxyethyl)phenyl]-2-fluoro-3-(oxolan-2-ylmethylamino)phenyl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 123971213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).