2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methylamino]acetic acid

C23H21F2NO4 — CID 53240996

IUPAC2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methylamino]acetic acid
SMILESCOc1cc(F)c(F)cc1-c1ccc(OCc2cccc(CNCC(=O)O)c2)cc1
InChIInChI=1S/C23H21F2NO4/c1-29-22-11-21(25)20(24)10-19(22)17-5-7-18(8-6-17)30-14-16-4-2-3-15(9-16)12-26-13-23(27)28/h2-11,26H,12-14H2,1H3,(H,27,28)
InChIKeyKIGBNDLCTFMATG-UHFFFAOYSA-N
MW413.42 g/mol
LogP4.39
Rot. Bonds9

About 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methylamino]acetic acid

2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methylamino]acetic acid (PubChem CID 53240996) has the molecular formula C23H21F2NO4 and a molecular weight of 413.42 g/mol. Its IUPAC name is 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methylamino]acetic acid
PubChem CID53240996
Molecular FormulaC23H21F2NO4
Molecular Weight413.42 g/mol
Exact Mass413.14
IUPAC Name2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methylamino]acetic acid
SMILESCOc1cc(F)c(F)cc1-c1ccc(OCc2cccc(CNCC(=O)O)c2)cc1
InChIInChI=1S/C23H21F2NO4/c1-29-22-11-21(25)20(24)10-19(22)17-5-7-18(8-6-17)30-14-16-4-2-3-15(9-16)12-26-13-23(27)28/h2-11,26H,12-14H2,1H3,(H,27,28)
InChIKeyKIGBNDLCTFMATG-UHFFFAOYSA-N
XLogP4.39
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methylamino]acetic acid?
The IUPAC name of 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methylamino]acetic acid (CID 53240996) is 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methylamino]acetic acid.
What is the SMILES notation for 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methylamino]acetic acid?
The canonical SMILES for 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methylamino]acetic acid is COc1cc(F)c(F)cc1-c1ccc(OCc2cccc(CNCC(=O)O)c2)cc1.
What is the InChIKey of 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methylamino]acetic acid?
The InChIKey is KIGBNDLCTFMATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2NO4/c1-29-22-11-21(25)20(24)10-19(22)17-5-7-18(8-6-17)30-14-16-4-2-3-15(9-16)12-26-13-23(27)28/h2-11,26H,12-14H2,1H3,(H,27,28).
What are the key properties of 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methylamino]acetic acid?
2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methylamino]acetic acid has a molecular weight of 413.42 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methylamino]acetic acid is sourced from PubChem (CID 53240996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).