4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid

C23H20BrCl2NO4 — CID 66542133

IUPAC4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid
SMILESCCOc1cc(CNc2ccc(C(=O)O)c(Cl)c2)c(Br)cc1OCc1ccccc1Cl
InChIInChI=1S/C23H20BrCl2NO4/c1-2-30-21-9-15(12-27-16-7-8-17(23(28)29)20(26)10-16)18(24)11-22(21)31-13-14-5-3-4-6-19(14)25/h3-11,27H,2,12-13H2,1H3,(H,28,29)
InChIKeyZBXRTQDMSMMYOH-UHFFFAOYSA-N
MW525.23 g/mol
LogP7.04
Rot. Bonds9

About 4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid

4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid (PubChem CID 66542133) has the molecular formula C23H20BrCl2NO4 and a molecular weight of 525.23 g/mol. Its IUPAC name is 4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid
PubChem CID66542133
Molecular FormulaC23H20BrCl2NO4
Molecular Weight525.23 g/mol
Exact Mass523.00
IUPAC Name4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid
SMILESCCOc1cc(CNc2ccc(C(=O)O)c(Cl)c2)c(Br)cc1OCc1ccccc1Cl
InChIInChI=1S/C23H20BrCl2NO4/c1-2-30-21-9-15(12-27-16-7-8-17(23(28)29)20(26)10-16)18(24)11-22(21)31-13-14-5-3-4-6-19(14)25/h3-11,27H,2,12-13H2,1H3,(H,28,29)
InChIKeyZBXRTQDMSMMYOH-UHFFFAOYSA-N
XLogP7.04
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.23
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid
CID 66542751
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methylaniline
CID 66542051
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methoxyaniline
CID 66542093
3-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-chlorobenzoic acid
CID 66542134
5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylamino]-2-chlorobenzoic acid
CID 66544533
4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66544482
2-chloro-4-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]benzoic acid
CID 66540453
4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2,6-dichlorophenol
CID 66545053
N-[[2-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-fluoroaniline
CID 66541537
5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-chlorobenzoic acid
CID 66544697
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine
CID 66532864
3-chloro-N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methoxyaniline
CID 66542482

Frequently Asked Questions

What is the IUPAC name of 4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid?
The IUPAC name of 4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid (CID 66542133) is 4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid.
What is the SMILES notation for 4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid?
The canonical SMILES for 4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid is CCOc1cc(CNc2ccc(C(=O)O)c(Cl)c2)c(Br)cc1OCc1ccccc1Cl.
What is the InChIKey of 4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid?
The InChIKey is ZBXRTQDMSMMYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrCl2NO4/c1-2-30-21-9-15(12-27-16-7-8-17(23(28)29)20(26)10-16)18(24)11-22(21)31-13-14-5-3-4-6-19(14)25/h3-11,27H,2,12-13H2,1H3,(H,28,29).
What are the key properties of 4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid?
4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid has a molecular weight of 525.23 g/mol, XLogP of 7.04, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid is sourced from PubChem (CID 66542133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).