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

C27H27F2NO6 — CID 58293992

IUPAC2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-(3-methoxypropanoyl)amino]acetic acid
SMILESCOCCC(=O)N(CC(=O)O)Cc1cccc(COc2ccc(-c3cc(F)c(F)cc3OC)cc2)c1
InChIInChI=1S/C27H27F2NO6/c1-34-11-10-26(31)30(16-27(32)33)15-18-4-3-5-19(12-18)17-36-21-8-6-20(7-9-21)22-13-23(28)24(29)14-25(22)35-2/h3-9,12-14H,10-11,15-17H2,1-2H3,(H,32,33)
InChIKeyXYKDJWUGHCASAN-UHFFFAOYSA-N
MW499.51 g/mol
LogP4.67
Rot. Bonds12

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

2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-(3-methoxypropanoyl)amino]acetic acid (PubChem CID 58293992) has the molecular formula C27H27F2NO6 and a molecular weight of 499.51 g/mol. Its IUPAC name is 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-(3-methoxypropanoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-(3-methoxypropanoyl)amino]acetic acid
PubChem CID58293992
Molecular FormulaC27H27F2NO6
Molecular Weight499.51 g/mol
Exact Mass499.18
IUPAC Name2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-(3-methoxypropanoyl)amino]acetic acid
SMILESCOCCC(=O)N(CC(=O)O)Cc1cccc(COc2ccc(-c3cc(F)c(F)cc3OC)cc2)c1
InChIInChI=1S/C27H27F2NO6/c1-34-11-10-26(31)30(16-27(32)33)15-18-4-3-5-19(12-18)17-36-21-8-6-20(7-9-21)22-13-23(28)24(29)14-25(22)35-2/h3-9,12-14H,10-11,15-17H2,1-2H3,(H,32,33)
InChIKeyXYKDJWUGHCASAN-UHFFFAOYSA-N
XLogP4.67
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.51
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-propanoylamino]acetic acid
CID 58293926
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
ethyl 2-[[5-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,2-benzoxazol-3-yl]-(2-methoxyethyl)amino]acetate
CID 67151376
3-[benzyl-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]amino]propanoic acid
CID 52933264
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-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]-N-[2-(methoxyamino)-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 86305439
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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-(3-methoxypropanoyl)amino]acetic acid?
The IUPAC name of 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-(3-methoxypropanoyl)amino]acetic acid (CID 58293992) is 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-(3-methoxypropanoyl)amino]acetic acid.
What is the SMILES notation for 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-(3-methoxypropanoyl)amino]acetic acid?
The canonical SMILES for 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-(3-methoxypropanoyl)amino]acetic acid is COCCC(=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-(3-methoxypropanoyl)amino]acetic acid?
The InChIKey is XYKDJWUGHCASAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2NO6/c1-34-11-10-26(31)30(16-27(32)33)15-18-4-3-5-19(12-18)17-36-21-8-6-20(7-9-21)22-13-23(28)24(29)14-25(22)35-2/h3-9,12-14H,10-11,15-17H2,1-2H3,(H,32,33).
What are the key properties of 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-(3-methoxypropanoyl)amino]acetic acid?
2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-(3-methoxypropanoyl)amino]acetic acid has a molecular weight of 499.51 g/mol, XLogP of 4.67, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-(3-methoxypropanoyl)amino]acetic acid is sourced from PubChem (CID 58293992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).