ethyl 2-[[5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]-(2-methoxyethyl)amino]acetate

C28H28F2N2O6 — CID 67151376

IUPACethyl 2-[[5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]-(2-methoxyethyl)amino]acetate
SMILESCCOC(=O)CN(CCOC)c1noc2ccc(COc3ccc(-c4cc(F)c(F)cc4OC)cc3)cc12
InChIInChI=1S/C28H28F2N2O6/c1-4-36-27(33)16-32(11-12-34-2)28-22-13-18(5-10-25(22)38-31-28)17-37-20-8-6-19(7-9-20)21-14-23(29)24(30)15-26(21)35-3/h5-10,13-15H,4,11-12,16-17H2,1-3H3
InChIKeyOFGVJNXBFPTEAW-UHFFFAOYSA-N
MW526.54 g/mol
LogP5.38
Rot. Bonds12

About ethyl 2-[[5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]-(2-methoxyethyl)amino]acetate

ethyl 2-[[5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]-(2-methoxyethyl)amino]acetate (PubChem CID 67151376) has the molecular formula C28H28F2N2O6 and a molecular weight of 526.54 g/mol. Its IUPAC name is ethyl 2-[[5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]-(2-methoxyethyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]-(2-methoxyethyl)amino]acetate
PubChem CID67151376
Molecular FormulaC28H28F2N2O6
Molecular Weight526.54 g/mol
Exact Mass526.19
IUPAC Nameethyl 2-[[5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]-(2-methoxyethyl)amino]acetate
SMILESCCOC(=O)CN(CCOC)c1noc2ccc(COc3ccc(-c4cc(F)c(F)cc4OC)cc3)cc12
InChIInChI=1S/C28H28F2N2O6/c1-4-36-27(33)16-32(11-12-34-2)28-22-13-18(5-10-25(22)38-31-28)17-37-20-8-6-19(7-9-20)21-14-23(29)24(30)15-26(21)35-3/h5-10,13-15H,4,11-12,16-17H2,1-3H3
InChIKeyOFGVJNXBFPTEAW-UHFFFAOYSA-N
XLogP5.38
TPSA83.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.54
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]-(2-methoxyethyl)amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 67151517
N-cyclopropyl-5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-N-methyl-1,2-benzoxazol-3-amine
CID 67151450
2-[[5-[[4-(3,4-difluorophenyl)-3-methoxyphenoxy]methyl]-1,2-benzoxazol-3-yl]-methylamino]acetic acid
CID 67195235
ethyl 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methylamino]acetate
CID 58293999
2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-(3-methoxypropanoyl)amino]acetic acid
CID 58293992
2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-propanoylamino]acetic acid
CID 58293926
2-[tert-butyl-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]benzoyl]amino]acetic acid
CID 52933305
ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-4-ylmethyl)amino]acetate
CID 118872926
ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-sulfamoylethyl)amino]acetate
CID 118872917
tert-butyl N-[7-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]carbamate
CID 67151377
3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]-N-[2-(methoxyamino)-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 86305439
ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(pyridin-3-ylmethyl)amino]acetate
CID 118872920

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]-(2-methoxyethyl)amino]acetate?
The IUPAC name of ethyl 2-[[5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]-(2-methoxyethyl)amino]acetate (CID 67151376) is ethyl 2-[[5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]-(2-methoxyethyl)amino]acetate.
What is the SMILES notation for ethyl 2-[[5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]-(2-methoxyethyl)amino]acetate?
The canonical SMILES for ethyl 2-[[5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]-(2-methoxyethyl)amino]acetate is CCOC(=O)CN(CCOC)c1noc2ccc(COc3ccc(-c4cc(F)c(F)cc4OC)cc3)cc12.
What is the InChIKey of ethyl 2-[[5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]-(2-methoxyethyl)amino]acetate?
The InChIKey is OFGVJNXBFPTEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N2O6/c1-4-36-27(33)16-32(11-12-34-2)28-22-13-18(5-10-25(22)38-31-28)17-37-20-8-6-19(7-9-20)21-14-23(29)24(30)15-26(21)35-3/h5-10,13-15H,4,11-12,16-17H2,1-3H3.
What are the key properties of ethyl 2-[[5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]-(2-methoxyethyl)amino]acetate?
ethyl 2-[[5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]-(2-methoxyethyl)amino]acetate has a molecular weight of 526.54 g/mol, XLogP of 5.38, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]-(2-methoxyethyl)amino]acetate is sourced from PubChem (CID 67151376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).