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

C69H60Br2Cl2F6N4O16 — CID 173132373

IUPAC5-[(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
SMILESCCC(=O)Nc1ccc(OCc2ccc(Br)c(Cl)c2)cc1C(=O)O.CCC(=O)Nc1ccc(OCc2ccc(Br)cc2C(F)(F)F)cc1C(=O)O.CCC(=O)Nc1ccc(OCc2ccc(Cl)cc2F)cc1C(=O)O.CCC(=O)Nc1ccc(OCc2ccc(F)cc2F)cc1C(=O)O
InChIInChI=1S/C18H15BrF3NO4.C17H15BrClNO4.C17H15ClFNO4.C17H15F2NO4/c1-2-16(24)23-15-6-5-12(8-13(15)17(25)26)27-9-10-3-4-11(19)7-14(10)18(20,21)22;1-2-16(21)20-15-6-4-11(8-12(15)17(22)23)24-9-10-3-5-13(18)14(19)7-10;2*1-2-16(21)20-15-6-5-12(8-13(15)17(22)23)24-9-10-3-4-11(18)7-14(10)19/h3-8H,2,9H2,1H3,(H,23,24)(H,25,26);3*3-8H,2,9H2,1H3,(H,20,21)(H,22,23)
InChIKeyAHSQOJAOMXGFRA-UHFFFAOYSA-N
MW1545.95 g/mol
LogP17.52
Rot. Bonds24

About 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

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 (PubChem CID 173132373) has the molecular formula C69H60Br2Cl2F6N4O16 and a molecular weight of 1545.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID173132373
Molecular FormulaC69H60Br2Cl2F6N4O16
Molecular Weight1545.95 g/mol
Exact Mass1542.17
IUPAC Name5-[(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
SMILESCCC(=O)Nc1ccc(OCc2ccc(Br)c(Cl)c2)cc1C(=O)O.CCC(=O)Nc1ccc(OCc2ccc(Br)cc2C(F)(F)F)cc1C(=O)O.CCC(=O)Nc1ccc(OCc2ccc(Cl)cc2F)cc1C(=O)O.CCC(=O)Nc1ccc(OCc2ccc(F)cc2F)cc1C(=O)O
InChIInChI=1S/C18H15BrF3NO4.C17H15BrClNO4.C17H15ClFNO4.C17H15F2NO4/c1-2-16(24)23-15-6-5-12(8-13(15)17(25)26)27-9-10-3-4-11(19)7-14(10)18(20,21)22;1-2-16(21)20-15-6-4-11(8-12(15)17(22)23)24-9-10-3-5-13(18)14(19)7-10;2*1-2-16(21)20-15-6-5-12(8-13(15)17(22)23)24-9-10-3-4-11(18)7-14(10)19/h3-8H,2,9H2,1H3,(H,23,24)(H,25,26);3*3-8H,2,9H2,1H3,(H,20,21)(H,22,23)
InChIKeyAHSQOJAOMXGFRA-UHFFFAOYSA-N
XLogP17.52
TPSA302.52 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001545.95
LogP ≤ 517.52
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

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-[[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-[(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
5-[(4-chloro-3-fluorophenyl)methoxy]-2-(propanoylamino)benzoic acid
CID 24994059
5-[(4-bromo-2-fluorophenyl)methoxy]-2-chlorobenzoic acid
CID 106500714
2-chloro-5-[(2,4-difluorophenyl)methoxy]benzoic acid
CID 90329310
5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid
CID 24995613
5-[(4-bromo-2-chlorophenyl)methoxy]-2-(cyclopropanecarbonylamino)benzoic acid
CID 24994990
4-[(4-bromo-3-fluorophenoxy)methyl]-2-fluorobenzoic acid
CID 106698455
3,5-dichloro-4-[[2-chloro-5-[(4-chloro-2-fluorophenyl)methoxy]benzoyl]amino]benzoic acid
CID 78319503
2-[[2-(4-bromophenoxy)acetyl]amino]-5-chlorobenzoic acid
CID 1026108

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)Nc1ccc(OCc2ccc(Br)c(Cl)c2)cc1C(=O)O.CCC(=O)Nc1ccc(OCc2ccc(Br)cc2C(F)(F)F)cc1C(=O)O.CCC(=O)Nc1ccc(OCc2ccc(Cl)cc2F)cc1C(=O)O.CCC(=O)Nc1ccc(OCc2ccc(F)cc2F)cc1C(=O)O.
What is the InChIKey of 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?
The InChIKey is AHSQOJAOMXGFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF3NO4.C17H15BrClNO4.C17H15ClFNO4.C17H15F2NO4/c1-2-16(24)23-15-6-5-12(8-13(15)17(25)26)27-9-10-3-4-11(19)7-14(10)18(20,21)22;1-2-16(21)20-15-6-4-11(8-12(15)17(22)23)24-9-10-3-5-13(18)14(19)7-10;2*1-2-16(21)20-15-6-5-12(8-13(15)17(22)23)24-9-10-3-4-11(18)7-14(10)19/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-[(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?
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 has a molecular weight of 1545.95 g/mol, XLogP of 17.52, 24 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 173132373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).