2-[2-[[3-[3-(2-amino-2-oxoethyl)phenyl]-5-chloro-2-fluorophenyl]methoxy]phenyl]acetic acid

C23H19ClFNO4 — CID 121379610

IUPAC2-[2-[[3-[3-(2-amino-2-oxoethyl)phenyl]-5-chloro-2-fluorophenyl]methoxy]phenyl]acetic acid
SMILESNC(=O)Cc1cccc(-c2cc(Cl)cc(COc3ccccc3CC(=O)O)c2F)c1
InChIInChI=1S/C23H19ClFNO4/c24-18-10-17(13-30-20-7-2-1-5-16(20)11-22(28)29)23(25)19(12-18)15-6-3-4-14(8-15)9-21(26)27/h1-8,10,12H,9,11,13H2,(H2,26,27)(H,28,29)
InChIKeyITWPTQAUUHGSRA-UHFFFAOYSA-N
MW427.86 g/mol
LogP4.38
Rot. Bonds8

About 2-[2-[[3-[3-(2-amino-2-oxoethyl)phenyl]-5-chloro-2-fluorophenyl]methoxy]phenyl]acetic acid

2-[2-[[3-[3-(2-amino-2-oxoethyl)phenyl]-5-chloro-2-fluorophenyl]methoxy]phenyl]acetic acid (PubChem CID 121379610) has the molecular formula C23H19ClFNO4 and a molecular weight of 427.86 g/mol. Its IUPAC name is 2-[2-[[3-[3-(2-amino-2-oxoethyl)phenyl]-5-chloro-2-fluorophenyl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-[3-(2-amino-2-oxoethyl)phenyl]-5-chloro-2-fluorophenyl]methoxy]phenyl]acetic acid
PubChem CID121379610
Molecular FormulaC23H19ClFNO4
Molecular Weight427.86 g/mol
Exact Mass427.10
IUPAC Name2-[2-[[3-[3-(2-amino-2-oxoethyl)phenyl]-5-chloro-2-fluorophenyl]methoxy]phenyl]acetic acid
SMILESNC(=O)Cc1cccc(-c2cc(Cl)cc(COc3ccccc3CC(=O)O)c2F)c1
InChIInChI=1S/C23H19ClFNO4/c24-18-10-17(13-30-20-7-2-1-5-16(20)11-22(28)29)23(25)19(12-18)15-6-3-4-14(8-15)9-21(26)27/h1-8,10,12H,9,11,13H2,(H2,26,27)(H,28,29)
InChIKeyITWPTQAUUHGSRA-UHFFFAOYSA-N
XLogP4.38
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.86
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[[7-[3-(aminomethyl)phenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560903
2-[2-[[3-[3-(1-aminoethyl)-2-chlorophenyl]phenyl]methoxy]phenyl]acetic acid
CID 121347503
2-[2-[(2,3-difluorophenyl)methoxy]phenyl]acetic acid
CID 80742274
2-[2-[[3-[3-(aminomethyl)phenyl]phenyl]methoxy]phenyl]acetic acid;ethanol
CID 144778131
2-[2-[[3-[3-(2-amino-2-oxoethyl)-2-fluorophenyl]-5-(cyclopropylmethoxy)phenyl]methoxy]phenyl]acetic acid
CID 121379553
2-[3-[2-[3-(carboxymethyl)phenyl]phenyl]phenyl]acetic acid
CID 118456825
2-[2-[[3-(3-cyano-2-methylphenyl)phenyl]methoxy]phenyl]acetic acid
CID 121347431
2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-methylsulfonylphenyl]methoxy]phenyl]acetic acid
CID 121347490
2-[3-(2-chloro-4-fluorophenyl)phenyl]acetic acid
CID 155508313
2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-cyclopentylphenyl]methoxy]phenyl]acetic acid
CID 144778130
2-[2-[[3-amino-5-[3-(1-amino-2-hydroxyethyl)phenyl]-2-fluorophenyl]methoxy]phenyl]acetic acid
CID 121347530
2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-[(cyclopropylamino)methyl]phenyl]methoxy]phenyl]acetic acid
CID 144778292

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[3-(2-amino-2-oxoethyl)phenyl]-5-chloro-2-fluorophenyl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[3-[3-(2-amino-2-oxoethyl)phenyl]-5-chloro-2-fluorophenyl]methoxy]phenyl]acetic acid (CID 121379610) is 2-[2-[[3-[3-(2-amino-2-oxoethyl)phenyl]-5-chloro-2-fluorophenyl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[3-[3-(2-amino-2-oxoethyl)phenyl]-5-chloro-2-fluorophenyl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[3-[3-(2-amino-2-oxoethyl)phenyl]-5-chloro-2-fluorophenyl]methoxy]phenyl]acetic acid is NC(=O)Cc1cccc(-c2cc(Cl)cc(COc3ccccc3CC(=O)O)c2F)c1.
What is the InChIKey of 2-[2-[[3-[3-(2-amino-2-oxoethyl)phenyl]-5-chloro-2-fluorophenyl]methoxy]phenyl]acetic acid?
The InChIKey is ITWPTQAUUHGSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFNO4/c24-18-10-17(13-30-20-7-2-1-5-16(20)11-22(28)29)23(25)19(12-18)15-6-3-4-14(8-15)9-21(26)27/h1-8,10,12H,9,11,13H2,(H2,26,27)(H,28,29).
What are the key properties of 2-[2-[[3-[3-(2-amino-2-oxoethyl)phenyl]-5-chloro-2-fluorophenyl]methoxy]phenyl]acetic acid?
2-[2-[[3-[3-(2-amino-2-oxoethyl)phenyl]-5-chloro-2-fluorophenyl]methoxy]phenyl]acetic acid has a molecular weight of 427.86 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[3-(2-amino-2-oxoethyl)phenyl]-5-chloro-2-fluorophenyl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 121379610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).