2-[2-[[3-amino-5-[3-(1-amino-2-hydroxyethyl)phenyl]-2-fluorophenyl]methoxy]phenyl]acetic acid

C23H23FN2O4 — CID 121347530

IUPAC2-[2-[[3-amino-5-[3-(1-amino-2-hydroxyethyl)phenyl]-2-fluorophenyl]methoxy]phenyl]acetic acid
SMILESNc1cc(-c2cccc(C(N)CO)c2)cc(COc2ccccc2CC(=O)O)c1F
InChIInChI=1S/C23H23FN2O4/c24-23-18(13-30-21-7-2-1-4-16(21)11-22(28)29)9-17(10-19(23)25)14-5-3-6-15(8-14)20(26)12-27/h1-10,20,27H,11-13,25-26H2,(H,28,29)
InChIKeyMLGXIDKVEPMQII-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.27
Rot. Bonds8

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

2-[2-[[3-amino-5-[3-(1-amino-2-hydroxyethyl)phenyl]-2-fluorophenyl]methoxy]phenyl]acetic acid (PubChem CID 121347530) has the molecular formula C23H23FN2O4 and a molecular weight of 410.45 g/mol. Its IUPAC name is 2-[2-[[3-amino-5-[3-(1-amino-2-hydroxyethyl)phenyl]-2-fluorophenyl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-amino-5-[3-(1-amino-2-hydroxyethyl)phenyl]-2-fluorophenyl]methoxy]phenyl]acetic acid
PubChem CID121347530
Molecular FormulaC23H23FN2O4
Molecular Weight410.45 g/mol
Exact Mass410.16
IUPAC Name2-[2-[[3-amino-5-[3-(1-amino-2-hydroxyethyl)phenyl]-2-fluorophenyl]methoxy]phenyl]acetic acid
SMILESNc1cc(-c2cccc(C(N)CO)c2)cc(COc2ccccc2CC(=O)O)c1F
InChIInChI=1S/C23H23FN2O4/c24-23-18(13-30-21-7-2-1-4-16(21)11-22(28)29)9-17(10-19(23)25)14-5-3-6-15(8-14)20(26)12-27/h1-10,20,27H,11-13,25-26H2,(H,28,29)
InChIKeyMLGXIDKVEPMQII-UHFFFAOYSA-N
XLogP3.27
TPSA118.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[5-[3-(1-amino-2-hydroxyethyl)phenyl]-2-fluoro-3-(oxolan-2-ylmethylamino)phenyl]methoxy]phenyl]acetic acid
CID 123971213
2-amino-2-(3-phenylphenyl)ethanol
CID 77130058
2-[2-[(2,3-difluorophenyl)methoxy]phenyl]acetic acid
CID 80742274
2-[2-[[3,5-bis[3-(1-amino-2-hydroxyethyl)phenyl]benzoyl]amino]phenyl]acetic acid
CID 123304716
2-[2-[(2-amino-5-fluorophenoxy)methyl]phenyl]acetic acid
CID 115460486
2-[2-[[7-[3-(1-amino-2-hydroxyethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560250
2-[2-[[3-[3-(aminomethyl)phenyl]phenyl]methoxy]phenyl]acetic acid;ethanol
CID 144778131
2-[2-[[3-[3-(2-amino-2-oxoethyl)phenyl]-5-chloro-2-fluorophenyl]methoxy]phenyl]acetic acid
CID 121379610
3-amino-3-[3-(4-fluorophenyl)phenyl]propanamide
CID 170876260
[2-[[3-[3-[(1R)-1-amino-2-hydroxyethyl]phenyl]-5-(2-azaspiro[3.4]octan-2-yl)phenyl]methoxy]phenyl]methyl formate
CID 172524321
2-(2-fluoro-5-phenyl-3-phenylmethoxyphenyl)acetic acid
CID 174526081
3-amino-3-[3-(2,4-difluorophenyl)phenyl]propanoic acid
CID 135367202

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-amino-5-[3-(1-amino-2-hydroxyethyl)phenyl]-2-fluorophenyl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[3-amino-5-[3-(1-amino-2-hydroxyethyl)phenyl]-2-fluorophenyl]methoxy]phenyl]acetic acid (CID 121347530) is 2-[2-[[3-amino-5-[3-(1-amino-2-hydroxyethyl)phenyl]-2-fluorophenyl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[3-amino-5-[3-(1-amino-2-hydroxyethyl)phenyl]-2-fluorophenyl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[3-amino-5-[3-(1-amino-2-hydroxyethyl)phenyl]-2-fluorophenyl]methoxy]phenyl]acetic acid is Nc1cc(-c2cccc(C(N)CO)c2)cc(COc2ccccc2CC(=O)O)c1F.
What is the InChIKey of 2-[2-[[3-amino-5-[3-(1-amino-2-hydroxyethyl)phenyl]-2-fluorophenyl]methoxy]phenyl]acetic acid?
The InChIKey is MLGXIDKVEPMQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O4/c24-23-18(13-30-21-7-2-1-4-16(21)11-22(28)29)9-17(10-19(23)25)14-5-3-6-15(8-14)20(26)12-27/h1-10,20,27H,11-13,25-26H2,(H,28,29).
What are the key properties of 2-[2-[[3-amino-5-[3-(1-amino-2-hydroxyethyl)phenyl]-2-fluorophenyl]methoxy]phenyl]acetic acid?
2-[2-[[3-amino-5-[3-(1-amino-2-hydroxyethyl)phenyl]-2-fluorophenyl]methoxy]phenyl]acetic acid has a molecular weight of 410.45 g/mol, XLogP of 3.27, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-amino-5-[3-(1-amino-2-hydroxyethyl)phenyl]-2-fluorophenyl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 121347530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).