2-[4-[3-[[[4-(1,1-difluoroethyl)-2-methoxybenzoyl]amino]methyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoic acid

C28H28F3NO6 — CID 143058601

IUPAC2-[4-[3-[[[4-(1,1-difluoroethyl)-2-methoxybenzoyl]amino]methyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCOc1cc(C(C)(F)F)ccc1C(=O)NCc1cc(F)cc(Oc2ccc(OC(C)(C)C(=O)O)c(C)c2)c1
InChIInChI=1S/C28H28F3NO6/c1-16-10-20(7-9-23(16)38-27(2,3)26(34)35)37-21-12-17(11-19(29)14-21)15-32-25(33)22-8-6-18(28(4,30)31)13-24(22)36-5/h6-14H,15H2,1-5H3,(H,32,33)(H,34,35)
InChIKeyAYQKXNFKYBCXAI-UHFFFAOYSA-N
MW531.53 g/mol
LogP6.22
Rot. Bonds10

About 2-[4-[3-[[[4-(1,1-difluoroethyl)-2-methoxybenzoyl]amino]methyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoic acid

2-[4-[3-[[[4-(1,1-difluoroethyl)-2-methoxybenzoyl]amino]methyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoic acid (PubChem CID 143058601) has the molecular formula C28H28F3NO6 and a molecular weight of 531.53 g/mol. Its IUPAC name is 2-[4-[3-[[[4-(1,1-difluoroethyl)-2-methoxybenzoyl]amino]methyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[3-[[[4-(1,1-difluoroethyl)-2-methoxybenzoyl]amino]methyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoic acid
PubChem CID143058601
Molecular FormulaC28H28F3NO6
Molecular Weight531.53 g/mol
Exact Mass531.19
IUPAC Name2-[4-[3-[[[4-(1,1-difluoroethyl)-2-methoxybenzoyl]amino]methyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCOc1cc(C(C)(F)F)ccc1C(=O)NCc1cc(F)cc(Oc2ccc(OC(C)(C)C(=O)O)c(C)c2)c1
InChIInChI=1S/C28H28F3NO6/c1-16-10-20(7-9-23(16)38-27(2,3)26(34)35)37-21-12-17(11-19(29)14-21)15-32-25(33)22-8-6-18(28(4,30)31)13-24(22)36-5/h6-14H,15H2,1-5H3,(H,32,33)(H,34,35)
InChIKeyAYQKXNFKYBCXAI-UHFFFAOYSA-N
XLogP6.22
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.53
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[3-[[[4-(1,1-difluoroethyl)-2-methoxybenzoyl]amino]methyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoic acid with MolForge

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Related Compounds

2-[4-[3-[[(5-chloro-1-methylindole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 58853615
2-[4-[3-[2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]ethyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 58853641
3-[4-[3-[[[2-methoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]-2-methylphenyl]propanoic acid
CID 58853614
2-methyl-2-[2-methyl-4-[3-[[(4-propan-2-ylbenzoyl)amino]methyl]phenoxy]phenoxy]propanoic acid
CID 69115845
3-[2-ethyl-4-[3-fluoro-5-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenyl]propanoic acid
CID 58853748
2-[4-[3-[[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 58853688
2-[4-[3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]phenoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 69115073
3-[4-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-5-methylphenoxy]-2-methylphenyl]propanoic acid
CID 58853599
2-methyl-2-[2-methyl-4-[3-[[methylsulfanyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid
CID 89364931
methyl 2-[4-[3-[(1R)-1-aminoethyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate
CID 90732746
3-[4-[3-[[[4-(difluoromethyl)-2-methylbenzoyl]amino]methyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid
CID 143058784
2-methyl-2-[2-methyl-4-[3-[[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenoxy]phenoxy]propanoic acid
CID 58853682

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[[4-(1,1-difluoroethyl)-2-methoxybenzoyl]amino]methyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[3-[[[4-(1,1-difluoroethyl)-2-methoxybenzoyl]amino]methyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoic acid (CID 143058601) is 2-[4-[3-[[[4-(1,1-difluoroethyl)-2-methoxybenzoyl]amino]methyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[3-[[[4-(1,1-difluoroethyl)-2-methoxybenzoyl]amino]methyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[3-[[[4-(1,1-difluoroethyl)-2-methoxybenzoyl]amino]methyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoic acid is COc1cc(C(C)(F)F)ccc1C(=O)NCc1cc(F)cc(Oc2ccc(OC(C)(C)C(=O)O)c(C)c2)c1.
What is the InChIKey of 2-[4-[3-[[[4-(1,1-difluoroethyl)-2-methoxybenzoyl]amino]methyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoic acid?
The InChIKey is AYQKXNFKYBCXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3NO6/c1-16-10-20(7-9-23(16)38-27(2,3)26(34)35)37-21-12-17(11-19(29)14-21)15-32-25(33)22-8-6-18(28(4,30)31)13-24(22)36-5/h6-14H,15H2,1-5H3,(H,32,33)(H,34,35).
What are the key properties of 2-[4-[3-[[[4-(1,1-difluoroethyl)-2-methoxybenzoyl]amino]methyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoic acid?
2-[4-[3-[[[4-(1,1-difluoroethyl)-2-methoxybenzoyl]amino]methyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoic acid has a molecular weight of 531.53 g/mol, XLogP of 6.22, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[[4-(1,1-difluoroethyl)-2-methoxybenzoyl]amino]methyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 143058601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).