5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid

C23H19BrCl3NO4 — CID 17059345

IUPAC5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid
SMILESCCOc1cc(CNc2ccc(Cl)c(C(=O)O)c2)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H19BrCl3NO4/c1-2-31-21-8-13(11-28-16-5-6-19(26)17(10-16)23(29)30)7-18(24)22(21)32-12-14-3-4-15(25)9-20(14)27/h3-10,28H,2,11-12H2,1H3,(H,29,30)
InChIKeyDMHWABCFJJIHRE-UHFFFAOYSA-N
MW559.67 g/mol
LogP7.70
Rot. Bonds9

About 5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid

5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid (PubChem CID 17059345) has the molecular formula C23H19BrCl3NO4 and a molecular weight of 559.67 g/mol. Its IUPAC name is 5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid
PubChem CID17059345
Molecular FormulaC23H19BrCl3NO4
Molecular Weight559.67 g/mol
Exact Mass556.96
IUPAC Name5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid
SMILESCCOc1cc(CNc2ccc(Cl)c(C(=O)O)c2)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H19BrCl3NO4/c1-2-31-21-8-13(11-28-16-5-6-19(26)17(10-16)23(29)30)7-18(24)22(21)32-12-14-3-4-15(25)9-20(14)27/h3-10,28H,2,11-12H2,1H3,(H,29,30)
InChIKeyDMHWABCFJJIHRE-UHFFFAOYSA-N
XLogP7.70
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid with MolForge

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Related Compounds

1-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-methylmethanamine;hydrochloride
CID 17290699
2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethanol
CID 2200479
4-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol
CID 2200346
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-2-amine
CID 17155585
5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 17058510
2-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethylamino]ethanol
CID 4720644
5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 17059408
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethylaniline
CID 126123231
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethoxyaniline
CID 126127578
2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66527569
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine
CID 4721362
N-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
CID 126116346

Frequently Asked Questions

What is the IUPAC name of 5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid?
The IUPAC name of 5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid (CID 17059345) is 5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid?
The canonical SMILES for 5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid is CCOc1cc(CNc2ccc(Cl)c(C(=O)O)c2)cc(Br)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid?
The InChIKey is DMHWABCFJJIHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrCl3NO4/c1-2-31-21-8-13(11-28-16-5-6-19(26)17(10-16)23(29)30)7-18(24)22(21)32-12-14-3-4-15(25)9-20(14)27/h3-10,28H,2,11-12H2,1H3,(H,29,30).
What are the key properties of 5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid?
5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid has a molecular weight of 559.67 g/mol, XLogP of 7.70, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid is sourced from PubChem (CID 17059345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).