4-[[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid

C24H23BrClNO4 — CID 4720564

IUPAC4-[[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid
SMILESCCOc1cc(CNCc2ccc(C(=O)O)cc2)cc(Br)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C24H23BrClNO4/c1-2-30-22-12-18(14-27-13-16-3-7-19(8-4-16)24(28)29)11-21(25)23(22)31-15-17-5-9-20(26)10-6-17/h3-12,27H,2,13-15H2,1H3,(H,28,29)
InChIKeyFYDBIHZTYRQXOT-UHFFFAOYSA-N
MW504.81 g/mol
LogP6.07
Rot. Bonds10

About 4-[[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid

4-[[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid (PubChem CID 4720564) has the molecular formula C24H23BrClNO4 and a molecular weight of 504.81 g/mol. Its IUPAC name is 4-[[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid
PubChem CID4720564
Molecular FormulaC24H23BrClNO4
Molecular Weight504.81 g/mol
Exact Mass503.05
IUPAC Name4-[[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid
SMILESCCOc1cc(CNCc2ccc(C(=O)O)cc2)cc(Br)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C24H23BrClNO4/c1-2-30-22-12-18(14-27-13-16-3-7-19(8-4-16)24(28)29)11-21(25)23(22)31-15-17-5-9-20(26)10-6-17/h3-12,27H,2,13-15H2,1H3,(H,28,29)
InChIKeyFYDBIHZTYRQXOT-UHFFFAOYSA-N
XLogP6.07
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.81
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid with MolForge

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Related Compounds

N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 4718484
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 17292876
4-[[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 17295691
4-[[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 17295331
N'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
CID 17215494
4-[[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid
CID 4720800
4-[[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 17056900
(2S)-N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
CID 27235765
N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]ethanamine
CID 107742064
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-3-ylmethanamine;hydrochloride
CID 17289288
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4716320
(2R)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
CID 27236206

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid (CID 4720564) is 4-[[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid is CCOc1cc(CNCc2ccc(C(=O)O)cc2)cc(Br)c1OCc1ccc(Cl)cc1.
What is the InChIKey of 4-[[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid?
The InChIKey is FYDBIHZTYRQXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrClNO4/c1-2-30-22-12-18(14-27-13-16-3-7-19(8-4-16)24(28)29)11-21(25)23(22)31-15-17-5-9-20(26)10-6-17/h3-12,27H,2,13-15H2,1H3,(H,28,29).
What are the key properties of 4-[[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid?
4-[[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid has a molecular weight of 504.81 g/mol, XLogP of 6.07, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 4720564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).