4-[[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]methyl]benzoic acid

C23H21BrClNO4 — CID 66534210

IUPAC4-[[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]methyl]benzoic acid
SMILESCOc1cc(CNCc2ccc(C(=O)O)cc2)c(Br)cc1OCc1ccccc1Cl
InChIInChI=1S/C23H21BrClNO4/c1-29-21-10-18(13-26-12-15-6-8-16(9-7-15)23(27)28)19(24)11-22(21)30-14-17-4-2-3-5-20(17)25/h2-11,26H,12-14H2,1H3,(H,27,28)
InChIKeyAZEPUYDMOYDCDM-UHFFFAOYSA-N
MW490.78 g/mol
LogP5.68
Rot. Bonds9

About 4-[[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]methyl]benzoic acid

4-[[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]methyl]benzoic acid (PubChem CID 66534210) has the molecular formula C23H21BrClNO4 and a molecular weight of 490.78 g/mol. Its IUPAC name is 4-[[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]methyl]benzoic acid
PubChem CID66534210
Molecular FormulaC23H21BrClNO4
Molecular Weight490.78 g/mol
Exact Mass489.03
IUPAC Name4-[[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]methyl]benzoic acid
SMILESCOc1cc(CNCc2ccc(C(=O)O)cc2)c(Br)cc1OCc1ccccc1Cl
InChIInChI=1S/C23H21BrClNO4/c1-29-21-10-18(13-26-12-15-6-8-16(9-7-15)23(27)28)19(24)11-22(21)30-14-17-4-2-3-5-20(17)25/h2-11,26H,12-14H2,1H3,(H,27,28)
InChIKeyAZEPUYDMOYDCDM-UHFFFAOYSA-N
XLogP5.68
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.78
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2-bromo-5-methoxy-4-propoxyphenyl)methylamino]methyl]benzoic acid
CID 66535633
1-(1,3-benzodioxol-5-yl)-N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]methanamine
CID 66534334
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66534310
4-[[(2-bromo-4,5-diethoxyphenyl)methylamino]methyl]benzoic acid
CID 66533958
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(2-chlorophenyl)methanamine
CID 43220575
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 66534294
3-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-chlorobenzoic acid
CID 66542134
N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(2-chlorophenyl)methanamine
CID 66535724
4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2,6-dichlorophenol
CID 66545053
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine
CID 66535129
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
CID 66534332
N-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 66534663

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]methyl]benzoic acid (CID 66534210) is 4-[[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]methyl]benzoic acid is COc1cc(CNCc2ccc(C(=O)O)cc2)c(Br)cc1OCc1ccccc1Cl.
What is the InChIKey of 4-[[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]methyl]benzoic acid?
The InChIKey is AZEPUYDMOYDCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrClNO4/c1-29-21-10-18(13-26-12-15-6-8-16(9-7-15)23(27)28)19(24)11-22(21)30-14-17-4-2-3-5-20(17)25/h2-11,26H,12-14H2,1H3,(H,27,28).
What are the key properties of 4-[[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]methyl]benzoic acid?
4-[[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]methyl]benzoic acid has a molecular weight of 490.78 g/mol, XLogP of 5.68, 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-methoxyphenyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 66534210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).