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

C26H25F2NO5 — CID 58293926

IUPAC2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-propanoylamino]acetic acid
SMILESCCC(=O)N(CC(=O)O)Cc1cccc(COc2ccc(-c3cc(F)c(F)cc3OC)cc2)c1
InChIInChI=1S/C26H25F2NO5/c1-3-25(30)29(15-26(31)32)14-17-5-4-6-18(11-17)16-34-20-9-7-19(8-10-20)21-12-22(27)23(28)13-24(21)33-2/h4-13H,3,14-16H2,1-2H3,(H,31,32)
InChIKeyYUSCETPWMPISBS-UHFFFAOYSA-N
MW469.48 g/mol
LogP5.04
Rot. Bonds10

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

2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-propanoylamino]acetic acid (PubChem CID 58293926) has the molecular formula C26H25F2NO5 and a molecular weight of 469.48 g/mol. Its IUPAC name is 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-propanoylamino]acetic acid
PubChem CID58293926
Molecular FormulaC26H25F2NO5
Molecular Weight469.48 g/mol
Exact Mass469.17
IUPAC Name2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-propanoylamino]acetic acid
SMILESCCC(=O)N(CC(=O)O)Cc1cccc(COc2ccc(-c3cc(F)c(F)cc3OC)cc2)c1
InChIInChI=1S/C26H25F2NO5/c1-3-25(30)29(15-26(31)32)14-17-5-4-6-18(11-17)16-34-20-9-7-19(8-10-20)21-12-22(27)23(28)13-24(21)33-2/h4-13H,3,14-16H2,1-2H3,(H,31,32)
InChIKeyYUSCETPWMPISBS-UHFFFAOYSA-N
XLogP5.04
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.48
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-propanoylamino]acetic acid with MolForge

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Related Compounds

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-(1-methylpiperidine-4-carbonyl)amino]acetic acid
CID 53240908
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-methoxyphenyl)phenoxy]methyl]phenyl]methylamino]acetate
CID 58293999
2-[ethylsulfonyl-[[3-[[2-fluoro-4-(4-fluorophenyl)-5-methoxyphenoxy]methyl]phenyl]methyl]amino]acetic acid
CID 123696668
2-[(2-amino-2-oxoethyl)-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid
CID 118872754
2-[2-(diethylamino)ethyl-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid
CID 118872662
2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-5-ylmethyl)amino]acetic acid
CID 118872858
3-[benzyl-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]amino]propanoic acid
CID 52933264
ethyl 2-[[5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]-(2-methoxyethyl)amino]acetate
CID 67151376
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
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 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-propanoylamino]acetic acid?
The IUPAC name of 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-propanoylamino]acetic acid (CID 58293926) is 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-propanoylamino]acetic acid.
What is the SMILES notation for 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-propanoylamino]acetic acid?
The canonical SMILES for 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-propanoylamino]acetic acid is CCC(=O)N(CC(=O)O)Cc1cccc(COc2ccc(-c3cc(F)c(F)cc3OC)cc2)c1.
What is the InChIKey of 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-propanoylamino]acetic acid?
The InChIKey is YUSCETPWMPISBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2NO5/c1-3-25(30)29(15-26(31)32)14-17-5-4-6-18(11-17)16-34-20-9-7-19(8-10-20)21-12-22(27)23(28)13-24(21)33-2/h4-13H,3,14-16H2,1-2H3,(H,31,32).
What are the key properties of 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-propanoylamino]acetic acid?
2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-propanoylamino]acetic acid has a molecular weight of 469.48 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 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]methyl-propanoylamino]acetic acid is sourced from PubChem (CID 58293926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).