5-[(3-bromo-4-chlorophenoxy)methyl]-2-(propanoylamino)benzoic acid;5-[(3-bromo-4-fluorophenoxy)methyl]-2-(propanoylamino)benzoic acid;5-[[3-bromo-4-(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid;5-[(3,4-dibromophenoxy)methyl]-2-(propanoylamino)benzoic acid

C69H60Br5ClF4N4O16 — CID 173132665

IUPAC5-[(3-bromo-4-chlorophenoxy)methyl]-2-(propanoylamino)benzoic acid;5-[(3-bromo-4-fluorophenoxy)methyl]-2-(propanoylamino)benzoic acid;5-[[3-bromo-4-(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid;5-[(3,4-dibromophenoxy)methyl]-2-(propanoylamino)benzoic acid
SMILESCCC(=O)Nc1ccc(COc2ccc(Br)c(Br)c2)cc1C(=O)O.CCC(=O)Nc1ccc(COc2ccc(C(F)(F)F)c(Br)c2)cc1C(=O)O.CCC(=O)Nc1ccc(COc2ccc(Cl)c(Br)c2)cc1C(=O)O.CCC(=O)Nc1ccc(COc2ccc(F)c(Br)c2)cc1C(=O)O
InChIInChI=1S/C18H15BrF3NO4.C17H15Br2NO4.C17H15BrClNO4.C17H15BrFNO4/c1-2-16(24)23-15-6-3-10(7-12(15)17(25)26)9-27-11-4-5-13(14(19)8-11)18(20,21)22;1-2-16(21)20-15-6-3-10(7-12(15)17(22)23)9-24-11-4-5-13(18)14(19)8-11;2*1-2-16(21)20-15-6-3-10(7-12(15)17(22)23)9-24-11-4-5-14(19)13(18)8-11/h3-8H,2,9H2,1H3,(H,23,24)(H,25,26);3*3-8H,2,9H2,1H3,(H,20,21)(H,22,23)
InChIKeyVNNQRXIMGBHJIU-UHFFFAOYSA-N
MW1712.22 g/mol
LogP18.87
Rot. Bonds24

About 5-[(3-bromo-4-chlorophenoxy)methyl]-2-(propanoylamino)benzoic acid;5-[(3-bromo-4-fluorophenoxy)methyl]-2-(propanoylamino)benzoic acid;5-[[3-bromo-4-(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid;5-[(3,4-dibromophenoxy)methyl]-2-(propanoylamino)benzoic acid

5-[(3-bromo-4-chlorophenoxy)methyl]-2-(propanoylamino)benzoic acid;5-[(3-bromo-4-fluorophenoxy)methyl]-2-(propanoylamino)benzoic acid;5-[[3-bromo-4-(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid;5-[(3,4-dibromophenoxy)methyl]-2-(propanoylamino)benzoic acid (PubChem CID 173132665) has the molecular formula C69H60Br5ClF4N4O16 and a molecular weight of 1712.22 g/mol. Its IUPAC name is 5-[(3-bromo-4-chlorophenoxy)methyl]-2-(propanoylamino)benzoic acid;5-[(3-bromo-4-fluorophenoxy)methyl]-2-(propanoylamino)benzoic acid;5-[[3-bromo-4-(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid;5-[(3,4-dibromophenoxy)methyl]-2-(propanoylamino)benzoic acid.

Molecular Properties

Compound Name5-[(3-bromo-4-chlorophenoxy)methyl]-2-(propanoylamino)benzoic acid;5-[(3-bromo-4-fluorophenoxy)methyl]-2-(propanoylamino)benzoic acid;5-[[3-bromo-4-(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid;5-[(3,4-dibromophenoxy)methyl]-2-(propanoylamino)benzoic acid
PubChem CID173132665
Molecular FormulaC69H60Br5ClF4N4O16
Molecular Weight1712.22 g/mol
Exact Mass1705.95
IUPAC Name5-[(3-bromo-4-chlorophenoxy)methyl]-2-(propanoylamino)benzoic acid;5-[(3-bromo-4-fluorophenoxy)methyl]-2-(propanoylamino)benzoic acid;5-[[3-bromo-4-(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid;5-[(3,4-dibromophenoxy)methyl]-2-(propanoylamino)benzoic acid
SMILESCCC(=O)Nc1ccc(COc2ccc(Br)c(Br)c2)cc1C(=O)O.CCC(=O)Nc1ccc(COc2ccc(C(F)(F)F)c(Br)c2)cc1C(=O)O.CCC(=O)Nc1ccc(COc2ccc(Cl)c(Br)c2)cc1C(=O)O.CCC(=O)Nc1ccc(COc2ccc(F)c(Br)c2)cc1C(=O)O
InChIInChI=1S/C18H15BrF3NO4.C17H15Br2NO4.C17H15BrClNO4.C17H15BrFNO4/c1-2-16(24)23-15-6-3-10(7-12(15)17(25)26)9-27-11-4-5-13(14(19)8-11)18(20,21)22;1-2-16(21)20-15-6-3-10(7-12(15)17(22)23)9-24-11-4-5-13(18)14(19)8-11;2*1-2-16(21)20-15-6-3-10(7-12(15)17(22)23)9-24-11-4-5-14(19)13(18)8-11/h3-8H,2,9H2,1H3,(H,23,24)(H,25,26);3*3-8H,2,9H2,1H3,(H,20,21)(H,22,23)
InChIKeyVNNQRXIMGBHJIU-UHFFFAOYSA-N
XLogP18.87
TPSA302.52 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001712.22
LogP ≤ 518.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 5-[(3-bromo-4-chlorophenoxy)methyl]-2-(propanoylamino)benzoic acid;5-[(3-bromo-4-fluorophenoxy)methyl]-2-(propanoylamino)benzoic acid;5-[[3-bromo-4-(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid;5-[(3,4-dibromophenoxy)methyl]-2-(propanoylamino)benzoic acid with MolForge

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Related Compounds

5-[[3-chloro-4-(trifluoromethyl)phenyl]methoxy]-2-(propanoylamino)benzoic acid
CID 67175154
5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-2-(propanoylamino)benzoic acid
CID 24994056
5-[(4-chloro-3-fluorophenyl)methoxy]-2-(propanoylamino)benzoic acid
CID 24994059
5-[(4-bromo-2-fluorophenyl)methoxy]-2-(propanoylamino)benzoic acid;5-[(3-chloro-4-fluorophenyl)methoxy]-2-(propanoylamino)benzoic acid;5-[(3,4-dichlorophenyl)methoxy]-2-(propanoylamino)benzoic acid;5-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-(propanoylamino)benzoic acid;5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-2-(propanoylamino)benzoic acid
CID 173132679
5-[(4-bromo-3-chlorophenyl)methoxy]-2-(propanoylamino)benzoic acid;5-[[4-bromo-2-(trifluoromethyl)phenyl]methoxy]-2-(propanoylamino)benzoic acid;5-[(4-chloro-2-fluorophenyl)methoxy]-2-(propanoylamino)benzoic acid;5-[(2,4-difluorophenyl)methoxy]-2-(propanoylamino)benzoic acid
CID 173132373
5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid
CID 24995613
5-[(4-chloro-3-fluorophenoxy)methyl]-2-(cyclopropanecarbonylamino)benzoic acid
CID 24992129
2-(propanoylamino)-5-[[3-(propylamino)phenyl]methoxy]benzoic acid
CID 22033742
2-[4-[(3-bromo-4-fluorophenoxy)methyl]phenyl]acetohydrazide
CID 105351576
4-[(4-bromo-3-fluorophenoxy)methyl]-2-fluorobenzoic acid
CID 106698455
2-[(3-chloro-4-fluorophenyl)methoxy]-4-methoxybenzoic acid
CID 103037706
2-fluoro-5-[(3-fluoro-4-methylphenoxy)methyl]benzoic acid
CID 107881304

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-chlorophenoxy)methyl]-2-(propanoylamino)benzoic acid;5-[(3-bromo-4-fluorophenoxy)methyl]-2-(propanoylamino)benzoic acid;5-[[3-bromo-4-(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid;5-[(3,4-dibromophenoxy)methyl]-2-(propanoylamino)benzoic acid?
The IUPAC name of 5-[(3-bromo-4-chlorophenoxy)methyl]-2-(propanoylamino)benzoic acid;5-[(3-bromo-4-fluorophenoxy)methyl]-2-(propanoylamino)benzoic acid;5-[[3-bromo-4-(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid;5-[(3,4-dibromophenoxy)methyl]-2-(propanoylamino)benzoic acid (CID 173132665) is 5-[(3-bromo-4-chlorophenoxy)methyl]-2-(propanoylamino)benzoic acid;5-[(3-bromo-4-fluorophenoxy)methyl]-2-(propanoylamino)benzoic acid;5-[[3-bromo-4-(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid;5-[(3,4-dibromophenoxy)methyl]-2-(propanoylamino)benzoic acid.
What is the SMILES notation for 5-[(3-bromo-4-chlorophenoxy)methyl]-2-(propanoylamino)benzoic acid;5-[(3-bromo-4-fluorophenoxy)methyl]-2-(propanoylamino)benzoic acid;5-[[3-bromo-4-(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid;5-[(3,4-dibromophenoxy)methyl]-2-(propanoylamino)benzoic acid?
The canonical SMILES for 5-[(3-bromo-4-chlorophenoxy)methyl]-2-(propanoylamino)benzoic acid;5-[(3-bromo-4-fluorophenoxy)methyl]-2-(propanoylamino)benzoic acid;5-[[3-bromo-4-(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid;5-[(3,4-dibromophenoxy)methyl]-2-(propanoylamino)benzoic acid is CCC(=O)Nc1ccc(COc2ccc(Br)c(Br)c2)cc1C(=O)O.CCC(=O)Nc1ccc(COc2ccc(C(F)(F)F)c(Br)c2)cc1C(=O)O.CCC(=O)Nc1ccc(COc2ccc(Cl)c(Br)c2)cc1C(=O)O.CCC(=O)Nc1ccc(COc2ccc(F)c(Br)c2)cc1C(=O)O.
What is the InChIKey of 5-[(3-bromo-4-chlorophenoxy)methyl]-2-(propanoylamino)benzoic acid;5-[(3-bromo-4-fluorophenoxy)methyl]-2-(propanoylamino)benzoic acid;5-[[3-bromo-4-(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid;5-[(3,4-dibromophenoxy)methyl]-2-(propanoylamino)benzoic acid?
The InChIKey is VNNQRXIMGBHJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF3NO4.C17H15Br2NO4.C17H15BrClNO4.C17H15BrFNO4/c1-2-16(24)23-15-6-3-10(7-12(15)17(25)26)9-27-11-4-5-13(14(19)8-11)18(20,21)22;1-2-16(21)20-15-6-3-10(7-12(15)17(22)23)9-24-11-4-5-13(18)14(19)8-11;2*1-2-16(21)20-15-6-3-10(7-12(15)17(22)23)9-24-11-4-5-14(19)13(18)8-11/h3-8H,2,9H2,1H3,(H,23,24)(H,25,26);3*3-8H,2,9H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 5-[(3-bromo-4-chlorophenoxy)methyl]-2-(propanoylamino)benzoic acid;5-[(3-bromo-4-fluorophenoxy)methyl]-2-(propanoylamino)benzoic acid;5-[[3-bromo-4-(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid;5-[(3,4-dibromophenoxy)methyl]-2-(propanoylamino)benzoic acid?
5-[(3-bromo-4-chlorophenoxy)methyl]-2-(propanoylamino)benzoic acid;5-[(3-bromo-4-fluorophenoxy)methyl]-2-(propanoylamino)benzoic acid;5-[[3-bromo-4-(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid;5-[(3,4-dibromophenoxy)methyl]-2-(propanoylamino)benzoic acid has a molecular weight of 1712.22 g/mol, XLogP of 18.87, 24 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-chlorophenoxy)methyl]-2-(propanoylamino)benzoic acid;5-[(3-bromo-4-fluorophenoxy)methyl]-2-(propanoylamino)benzoic acid;5-[[3-bromo-4-(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid;5-[(3,4-dibromophenoxy)methyl]-2-(propanoylamino)benzoic acid is sourced from PubChem (CID 173132665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).