2-[[5-[[4-(3,4-difluorophenyl)-3-methoxyphenoxy]methyl]-1,2-benzoxazol-3-yl]-methylamino]acetic acid

C24H20F2N2O5 — CID 67195235

IUPAC2-[[5-[[4-(3,4-difluorophenyl)-3-methoxyphenoxy]methyl]-1,2-benzoxazol-3-yl]-methylamino]acetic acid
SMILESCOc1cc(OCc2ccc3onc(N(C)CC(=O)O)c3c2)ccc1-c1ccc(F)c(F)c1
InChIInChI=1S/C24H20F2N2O5/c1-28(12-23(29)30)24-18-9-14(3-8-21(18)33-27-24)13-32-16-5-6-17(22(11-16)31-2)15-4-7-19(25)20(26)10-15/h3-11H,12-13H2,1-2H3,(H,29,30)
InChIKeyGSNBBXBJCQYYQE-UHFFFAOYSA-N
MW454.43 g/mol
LogP4.88
Rot. Bonds8

About 2-[[5-[[4-(3,4-difluorophenyl)-3-methoxyphenoxy]methyl]-1,2-benzoxazol-3-yl]-methylamino]acetic acid

2-[[5-[[4-(3,4-difluorophenyl)-3-methoxyphenoxy]methyl]-1,2-benzoxazol-3-yl]-methylamino]acetic acid (PubChem CID 67195235) has the molecular formula C24H20F2N2O5 and a molecular weight of 454.43 g/mol. Its IUPAC name is 2-[[5-[[4-(3,4-difluorophenyl)-3-methoxyphenoxy]methyl]-1,2-benzoxazol-3-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[5-[[4-(3,4-difluorophenyl)-3-methoxyphenoxy]methyl]-1,2-benzoxazol-3-yl]-methylamino]acetic acid
PubChem CID67195235
Molecular FormulaC24H20F2N2O5
Molecular Weight454.43 g/mol
Exact Mass454.13
IUPAC Name2-[[5-[[4-(3,4-difluorophenyl)-3-methoxyphenoxy]methyl]-1,2-benzoxazol-3-yl]-methylamino]acetic acid
SMILESCOc1cc(OCc2ccc3onc(N(C)CC(=O)O)c3c2)ccc1-c1ccc(F)c(F)c1
InChIInChI=1S/C24H20F2N2O5/c1-28(12-23(29)30)24-18-9-14(3-8-21(18)33-27-24)13-32-16-5-6-17(22(11-16)31-2)15-4-7-19(25)20(26)10-15/h3-11H,12-13H2,1-2H3,(H,29,30)
InChIKeyGSNBBXBJCQYYQE-UHFFFAOYSA-N
XLogP4.88
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[[4-(3,4-difluorophenyl)-3-methoxyphenoxy]methyl]-1,2-benzoxazol-3-yl]-methylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[4-(3,4-difluorophenyl)-3-methoxyphenoxy]methyl]-1,2-benzoxazol-3-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[5-[[4-(3,4-difluorophenyl)-3-methoxyphenoxy]methyl]-1,2-benzoxazol-3-yl]-methylamino]acetic acid (CID 67195235) is 2-[[5-[[4-(3,4-difluorophenyl)-3-methoxyphenoxy]methyl]-1,2-benzoxazol-3-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[5-[[4-(3,4-difluorophenyl)-3-methoxyphenoxy]methyl]-1,2-benzoxazol-3-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[5-[[4-(3,4-difluorophenyl)-3-methoxyphenoxy]methyl]-1,2-benzoxazol-3-yl]-methylamino]acetic acid is COc1cc(OCc2ccc3onc(N(C)CC(=O)O)c3c2)ccc1-c1ccc(F)c(F)c1.
What is the InChIKey of 2-[[5-[[4-(3,4-difluorophenyl)-3-methoxyphenoxy]methyl]-1,2-benzoxazol-3-yl]-methylamino]acetic acid?
The InChIKey is GSNBBXBJCQYYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N2O5/c1-28(12-23(29)30)24-18-9-14(3-8-21(18)33-27-24)13-32-16-5-6-17(22(11-16)31-2)15-4-7-19(25)20(26)10-15/h3-11H,12-13H2,1-2H3,(H,29,30).
What are the key properties of 2-[[5-[[4-(3,4-difluorophenyl)-3-methoxyphenoxy]methyl]-1,2-benzoxazol-3-yl]-methylamino]acetic acid?
2-[[5-[[4-(3,4-difluorophenyl)-3-methoxyphenoxy]methyl]-1,2-benzoxazol-3-yl]-methylamino]acetic acid has a molecular weight of 454.43 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[4-(3,4-difluorophenyl)-3-methoxyphenoxy]methyl]-1,2-benzoxazol-3-yl]-methylamino]acetic acid is sourced from PubChem (CID 67195235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).