4-[[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride

C24H24Cl2FNO4 — CID 17295331

IUPAC4-[[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride
SMILESCCOc1cc(CNCc2ccc(C(=O)O)cc2)cc(Cl)c1OCc1ccc(F)cc1.Cl
InChIInChI=1S/C24H23ClFNO4.ClH/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);1H
InChIKeyZFCYITHMYRVXLI-UHFFFAOYSA-N
MW480.36 g/mol
LogP5.87
Rot. Bonds10

About 4-[[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride

4-[[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride (PubChem CID 17295331) has the molecular formula C24H24Cl2FNO4 and a molecular weight of 480.36 g/mol. Its IUPAC name is 4-[[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride
PubChem CID17295331
Molecular FormulaC24H24Cl2FNO4
Molecular Weight480.36 g/mol
Exact Mass479.11
IUPAC Name4-[[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride
SMILESCCOc1cc(CNCc2ccc(C(=O)O)cc2)cc(Cl)c1OCc1ccc(F)cc1.Cl
InChIInChI=1S/C24H23ClFNO4.ClH/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);1H
InChIKeyZFCYITHMYRVXLI-UHFFFAOYSA-N
XLogP5.87
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.36
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride with MolForge

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Related Compounds

N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
CID 17293006
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine
CID 4716543
4-[[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid
CID 4720800
4-[[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid
CID 66531122
2-[2-chloro-6-ethoxy-4-[[(4-fluorophenyl)methylamino]methyl]phenoxy]acetamide;hydrochloride
CID 17293050
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 17293039
2-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethanol
CID 2200261
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17291328
4-[[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid
CID 4720564
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylmethanamine;hydrochloride
CID 17288906
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine;hydrochloride
CID 17331251
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17290637

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride (CID 17295331) is 4-[[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride is CCOc1cc(CNCc2ccc(C(=O)O)cc2)cc(Cl)c1OCc1ccc(F)cc1.Cl.
What is the InChIKey of 4-[[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride?
The InChIKey is ZFCYITHMYRVXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFNO4.ClH/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);1H.
What are the key properties of 4-[[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride?
4-[[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride has a molecular weight of 480.36 g/mol, XLogP of 5.87, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 17295331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).