2-[2,4-difluoro-3-[[2-fluoro-3-(3-fluorophenyl)-6-methylphenyl]methylamino]phenoxy]acetic acid;2-[2,4-difluoro-3-[(2-fluoro-5-phenylphenyl)methylamino]phenoxy]acetic acid

C43H33F7N2O6 — CID 89444021

IUPAC2-[2,4-difluoro-3-[[2-fluoro-3-(3-fluorophenyl)-6-methylphenyl]methylamino]phenoxy]acetic acid;2-[2,4-difluoro-3-[(2-fluoro-5-phenylphenyl)methylamino]phenoxy]acetic acid
SMILESCc1ccc(-c2cccc(F)c2)c(F)c1CNc1c(F)ccc(OCC(=O)O)c1F.O=C(O)COc1ccc(F)c(NCc2cc(-c3ccccc3)ccc2F)c1F
InChIInChI=1S/C22H17F4NO3.C21H16F3NO3/c1-12-5-6-15(13-3-2-4-14(23)9-13)20(25)16(12)10-27-22-17(24)7-8-18(21(22)26)30-11-19(28)29;22-16-7-6-14(13-4-2-1-3-5-13)10-15(16)11-25-21-17(23)8-9-18(20(21)24)28-12-19(26)27/h2-9,27H,10-11H2,1H3,(H,28,29);1-10,25H,11-12H2,(H,26,27)
InChIKeySQFJUXKARALBAS-UHFFFAOYSA-N
MW806.73 g/mol
LogP10.14
Rot. Bonds14

About 2-[2,4-difluoro-3-[[2-fluoro-3-(3-fluorophenyl)-6-methylphenyl]methylamino]phenoxy]acetic acid;2-[2,4-difluoro-3-[(2-fluoro-5-phenylphenyl)methylamino]phenoxy]acetic acid

2-[2,4-difluoro-3-[[2-fluoro-3-(3-fluorophenyl)-6-methylphenyl]methylamino]phenoxy]acetic acid;2-[2,4-difluoro-3-[(2-fluoro-5-phenylphenyl)methylamino]phenoxy]acetic acid (PubChem CID 89444021) has the molecular formula C43H33F7N2O6 and a molecular weight of 806.73 g/mol. Its IUPAC name is 2-[2,4-difluoro-3-[[2-fluoro-3-(3-fluorophenyl)-6-methylphenyl]methylamino]phenoxy]acetic acid;2-[2,4-difluoro-3-[(2-fluoro-5-phenylphenyl)methylamino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2,4-difluoro-3-[[2-fluoro-3-(3-fluorophenyl)-6-methylphenyl]methylamino]phenoxy]acetic acid;2-[2,4-difluoro-3-[(2-fluoro-5-phenylphenyl)methylamino]phenoxy]acetic acid
PubChem CID89444021
Molecular FormulaC43H33F7N2O6
Molecular Weight806.73 g/mol
Exact Mass806.22
IUPAC Name2-[2,4-difluoro-3-[[2-fluoro-3-(3-fluorophenyl)-6-methylphenyl]methylamino]phenoxy]acetic acid;2-[2,4-difluoro-3-[(2-fluoro-5-phenylphenyl)methylamino]phenoxy]acetic acid
SMILESCc1ccc(-c2cccc(F)c2)c(F)c1CNc1c(F)ccc(OCC(=O)O)c1F.O=C(O)COc1ccc(F)c(NCc2cc(-c3ccccc3)ccc2F)c1F
InChIInChI=1S/C22H17F4NO3.C21H16F3NO3/c1-12-5-6-15(13-3-2-4-14(23)9-13)20(25)16(12)10-27-22-17(24)7-8-18(21(22)26)30-11-19(28)29;22-16-7-6-14(13-4-2-1-3-5-13)10-15(16)11-25-21-17(23)8-9-18(20(21)24)28-12-19(26)27/h2-9,27H,10-11H2,1H3,(H,28,29);1-10,25H,11-12H2,(H,26,27)
InChIKeySQFJUXKARALBAS-UHFFFAOYSA-N
XLogP10.14
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.73
LogP ≤ 510.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[2,4-difluoro-3-[[2-fluoro-3-(3-fluorophenyl)-6-methylphenyl]methylamino]phenoxy]acetic acid;2-[2,4-difluoro-3-[(2-fluoro-5-phenylphenyl)methylamino]phenoxy]acetic acid with MolForge

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Related Compounds

2-[2,4-difluoro-3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]ethylamino]phenoxy]acetic acid
CID 89437098
2-[2,4-difluoro-3-[[5-(3-fluorophenyl)-2-hydroxyphenyl]methylamino]phenoxy]acetic acid
CID 89443598
2-[3-[[2-chloro-5-(3-fluorophenyl)phenyl]methylamino]-2,4-difluorophenoxy]acetic acid
CID 89443417
ethyl 2-[2-chloro-4-fluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetate
CID 89444345
2-[2-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-4-methylphenoxy]acetic acid
CID 71515837
ethyl 2-[2,4-difluoro-3-[[2-fluoro-3-(3-fluorophenyl)-5-methoxyphenyl]methylamino]phenoxy]acetate
CID 89443553
ethyl 2-[2,4-difluoro-3-[[3-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetate
CID 89444317
4-fluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]-2,5-dimethylphenol
CID 89445129
2-[2,4-difluoro-3-[2-[3-(3-fluorophenyl)-5-methylphenyl]ethyl]phenoxy]acetic acid
CID 159799247
2-[3-[[2-fluoro-5-(3-fluorophenyl)-3-methylphenyl]methylamino]phenoxy]acetic acid
CID 89444032
2-[2,4-difluoro-3-[5-(3-fluorophenyl)-2-hydroxy-N-methylanilino]phenoxy]acetic acid
CID 89443599
2-[4-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-2,5-dimethylphenoxy]acetic acid
CID 71515990

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-difluoro-3-[[2-fluoro-3-(3-fluorophenyl)-6-methylphenyl]methylamino]phenoxy]acetic acid;2-[2,4-difluoro-3-[(2-fluoro-5-phenylphenyl)methylamino]phenoxy]acetic acid?
The IUPAC name of 2-[2,4-difluoro-3-[[2-fluoro-3-(3-fluorophenyl)-6-methylphenyl]methylamino]phenoxy]acetic acid;2-[2,4-difluoro-3-[(2-fluoro-5-phenylphenyl)methylamino]phenoxy]acetic acid (CID 89444021) is 2-[2,4-difluoro-3-[[2-fluoro-3-(3-fluorophenyl)-6-methylphenyl]methylamino]phenoxy]acetic acid;2-[2,4-difluoro-3-[(2-fluoro-5-phenylphenyl)methylamino]phenoxy]acetic acid.
What is the SMILES notation for 2-[2,4-difluoro-3-[[2-fluoro-3-(3-fluorophenyl)-6-methylphenyl]methylamino]phenoxy]acetic acid;2-[2,4-difluoro-3-[(2-fluoro-5-phenylphenyl)methylamino]phenoxy]acetic acid?
The canonical SMILES for 2-[2,4-difluoro-3-[[2-fluoro-3-(3-fluorophenyl)-6-methylphenyl]methylamino]phenoxy]acetic acid;2-[2,4-difluoro-3-[(2-fluoro-5-phenylphenyl)methylamino]phenoxy]acetic acid is Cc1ccc(-c2cccc(F)c2)c(F)c1CNc1c(F)ccc(OCC(=O)O)c1F.O=C(O)COc1ccc(F)c(NCc2cc(-c3ccccc3)ccc2F)c1F.
What is the InChIKey of 2-[2,4-difluoro-3-[[2-fluoro-3-(3-fluorophenyl)-6-methylphenyl]methylamino]phenoxy]acetic acid;2-[2,4-difluoro-3-[(2-fluoro-5-phenylphenyl)methylamino]phenoxy]acetic acid?
The InChIKey is SQFJUXKARALBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4NO3.C21H16F3NO3/c1-12-5-6-15(13-3-2-4-14(23)9-13)20(25)16(12)10-27-22-17(24)7-8-18(21(22)26)30-11-19(28)29;22-16-7-6-14(13-4-2-1-3-5-13)10-15(16)11-25-21-17(23)8-9-18(20(21)24)28-12-19(26)27/h2-9,27H,10-11H2,1H3,(H,28,29);1-10,25H,11-12H2,(H,26,27).
What are the key properties of 2-[2,4-difluoro-3-[[2-fluoro-3-(3-fluorophenyl)-6-methylphenyl]methylamino]phenoxy]acetic acid;2-[2,4-difluoro-3-[(2-fluoro-5-phenylphenyl)methylamino]phenoxy]acetic acid?
2-[2,4-difluoro-3-[[2-fluoro-3-(3-fluorophenyl)-6-methylphenyl]methylamino]phenoxy]acetic acid;2-[2,4-difluoro-3-[(2-fluoro-5-phenylphenyl)methylamino]phenoxy]acetic acid has a molecular weight of 806.73 g/mol, XLogP of 10.14, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-difluoro-3-[[2-fluoro-3-(3-fluorophenyl)-6-methylphenyl]methylamino]phenoxy]acetic acid;2-[2,4-difluoro-3-[(2-fluoro-5-phenylphenyl)methylamino]phenoxy]acetic acid is sourced from PubChem (CID 89444021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).