4-[[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid

C24H22Cl3NO4 — CID 4720800

IUPAC4-[[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid
SMILESCCOc1cc(CNCc2ccc(C(=O)O)cc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C24H22Cl3NO4/c1-2-31-22-10-16(13-28-12-15-3-5-17(6-4-15)24(29)30)9-21(27)23(22)32-14-18-7-8-19(25)11-20(18)26/h3-11,28H,2,12-14H2,1H3,(H,29,30)
InChIKeyNVRDKHMREJKSLA-UHFFFAOYSA-N
MW494.80 g/mol
LogP6.61
Rot. Bonds10

About 4-[[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid

4-[[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid (PubChem CID 4720800) has the molecular formula C24H22Cl3NO4 and a molecular weight of 494.80 g/mol. Its IUPAC name is 4-[[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid
PubChem CID4720800
Molecular FormulaC24H22Cl3NO4
Molecular Weight494.80 g/mol
Exact Mass493.06
IUPAC Name4-[[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid
SMILESCCOc1cc(CNCc2ccc(C(=O)O)cc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C24H22Cl3NO4/c1-2-31-22-10-16(13-28-12-15-3-5-17(6-4-15)24(29)30)9-21(27)23(22)32-14-18-7-8-19(25)11-20(18)26/h3-11,28H,2,12-14H2,1H3,(H,29,30)
InChIKeyNVRDKHMREJKSLA-UHFFFAOYSA-N
XLogP6.61
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.80
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 17295331
2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid
CID 66527607
4-[[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid
CID 4720564
N'-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
CID 17215530
methyl 3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzoate
CID 91682249
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethylaniline
CID 126123231
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylmethanamine;hydrochloride
CID 17288941
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylmethanamine;hydrochloride
CID 17288906
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17332495
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(4-methylphenyl)methanamine
CID 4723990
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethoxyaniline
CID 126127578
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylethanamine
CID 4715538

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid (CID 4720800) is 4-[[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid is CCOc1cc(CNCc2ccc(C(=O)O)cc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid?
The InChIKey is NVRDKHMREJKSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl3NO4/c1-2-31-22-10-16(13-28-12-15-3-5-17(6-4-15)24(29)30)9-21(27)23(22)32-14-18-7-8-19(25)11-20(18)26/h3-11,28H,2,12-14H2,1H3,(H,29,30).
What are the key properties of 4-[[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid?
4-[[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid has a molecular weight of 494.80 g/mol, XLogP of 6.61, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 4720800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).