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

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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).