2-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichlorophenyl]acetic acid

C18H14Cl2F3NO4 — CID 69314424

IUPAC2-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichlorophenyl]acetic acid
SMILESCC(=O)Nc1cc(COc2c(Cl)cc(CC(=O)O)cc2Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C18H14Cl2F3NO4/c1-9(25)24-13-3-11(2-12(7-13)18(21,22)23)8-28-17-14(19)4-10(5-15(17)20)6-16(26)27/h2-5,7H,6,8H2,1H3,(H,24,25)(H,26,27)
InChIKeyMRZMNEAJEZDQJK-UHFFFAOYSA-N
MW436.21 g/mol
LogP5.18
Rot. Bonds6

About 2-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichlorophenyl]acetic acid

2-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichlorophenyl]acetic acid (PubChem CID 69314424) has the molecular formula C18H14Cl2F3NO4 and a molecular weight of 436.21 g/mol. Its IUPAC name is 2-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichlorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichlorophenyl]acetic acid
PubChem CID69314424
Molecular FormulaC18H14Cl2F3NO4
Molecular Weight436.21 g/mol
Exact Mass435.03
IUPAC Name2-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichlorophenyl]acetic acid
SMILESCC(=O)Nc1cc(COc2c(Cl)cc(CC(=O)O)cc2Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C18H14Cl2F3NO4/c1-9(25)24-13-3-11(2-12(7-13)18(21,22)23)8-28-17-14(19)4-10(5-15(17)20)6-16(26)27/h2-5,7H,6,8H2,1H3,(H,24,25)(H,26,27)
InChIKeyMRZMNEAJEZDQJK-UHFFFAOYSA-N
XLogP5.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.21
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid
CID 87884375
3-[3,5-dichloro-4-[[3-(2-methylpropanoylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2-fluoropropanoic acid
CID 87781270
3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid
CID 69314716
2-[[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromobenzoyl]amino]acetic acid
CID 69317757
2-[3,5-dibromo-4-[[3-(ethylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]acetic acid;2-[[3,5-dichloro-4-[[3-(ethylamino)-5-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]acetic acid
CID 160735559
2-[[3,5-dichloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]acetic acid
CID 69246007
2-[3,5-dichloro-4-[[3-chloro-5-(methylamino)phenyl]methoxy]phenyl]acetic acid
CID 69242740
[2-[3,5-dibromo-4-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetyl] 3-[3,5-dichloro-4-[[3-(propan-2-ylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoate
CID 87883431
2-[[4-[[3-(butan-2-ylamino)-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid
CID 69246563
3-[4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dibromo-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-(propanoylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid
CID 173183312
2-[[3,5-dichloro-4-[[3-fluoro-5-(2-methylpropanoylamino)phenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[3-fluoro-5-(2-methylpropanoylamino)phenyl]methoxy]phenyl]acetic acid
CID 87884365
3-[3,5-dimethyl-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid
CID 69244869

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichlorophenyl]acetic acid?
The IUPAC name of 2-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichlorophenyl]acetic acid (CID 69314424) is 2-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichlorophenyl]acetic acid.
What is the SMILES notation for 2-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichlorophenyl]acetic acid?
The canonical SMILES for 2-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichlorophenyl]acetic acid is CC(=O)Nc1cc(COc2c(Cl)cc(CC(=O)O)cc2Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichlorophenyl]acetic acid?
The InChIKey is MRZMNEAJEZDQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2F3NO4/c1-9(25)24-13-3-11(2-12(7-13)18(21,22)23)8-28-17-14(19)4-10(5-15(17)20)6-16(26)27/h2-5,7H,6,8H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichlorophenyl]acetic acid?
2-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichlorophenyl]acetic acid has a molecular weight of 436.21 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichlorophenyl]acetic acid is sourced from PubChem (CID 69314424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).