[5-[2,3-dichloro-4-(2-ethoxy-2-oxoethoxy)benzoyl]-2-hydroxyphenyl]methyl-trimethylazanium

C21H24Cl2NO5+ — CID 13408964

IUPAC[5-[2,3-dichloro-4-(2-ethoxy-2-oxoethoxy)benzoyl]-2-hydroxyphenyl]methyl-trimethylazanium
SMILESCCOC(=O)COc1ccc(C(=O)c2ccc(O)c(C[N+](C)(C)C)c2)c(Cl)c1Cl
InChIInChI=1S/C21H23Cl2NO5/c1-5-28-18(26)12-29-17-9-7-15(19(22)20(17)23)21(27)13-6-8-16(25)14(10-13)11-24(2,3)4/h6-10H,5,11-12H2,1-4H3/p+1
InChIKeyBBZWUZUJYYIDFV-UHFFFAOYSA-O
MW441.33 g/mol
LogP4.08
Rot. Bonds8

About [5-[2,3-dichloro-4-(2-ethoxy-2-oxoethoxy)benzoyl]-2-hydroxyphenyl]methyl-trimethylazanium

[5-[2,3-dichloro-4-(2-ethoxy-2-oxoethoxy)benzoyl]-2-hydroxyphenyl]methyl-trimethylazanium (PubChem CID 13408964) has the molecular formula C21H24Cl2NO5+ and a molecular weight of 441.33 g/mol. Its IUPAC name is [5-[2,3-dichloro-4-(2-ethoxy-2-oxoethoxy)benzoyl]-2-hydroxyphenyl]methyl-trimethylazanium.

Molecular Properties

Compound Name[5-[2,3-dichloro-4-(2-ethoxy-2-oxoethoxy)benzoyl]-2-hydroxyphenyl]methyl-trimethylazanium
PubChem CID13408964
Molecular FormulaC21H24Cl2NO5+
Molecular Weight441.33 g/mol
Exact Mass440.10
IUPAC Name[5-[2,3-dichloro-4-(2-ethoxy-2-oxoethoxy)benzoyl]-2-hydroxyphenyl]methyl-trimethylazanium
SMILESCCOC(=O)COc1ccc(C(=O)c2ccc(O)c(C[N+](C)(C)C)c2)c(Cl)c1Cl
InChIInChI=1S/C21H23Cl2NO5/c1-5-28-18(26)12-29-17-9-7-15(19(22)20(17)23)21(27)13-6-8-16(25)14(10-13)11-24(2,3)4/h6-10H,5,11-12H2,1-4H3/p+1
InChIKeyBBZWUZUJYYIDFV-UHFFFAOYSA-O
XLogP4.08
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [5-[2,3-dichloro-4-(2-ethoxy-2-oxoethoxy)benzoyl]-2-hydroxyphenyl]methyl-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[2,3-dichloro-4-[3-[(dimethylamino)methyl]-4-hydroxybenzoyl]phenoxy]acetate
CID 12854005
ethyl 2-[2,3-dichloro-4-(2-oxo-3,4-dihydro-1,3-benzoxazine-6-carbonyl)phenoxy]acetate
CID 13409014
ethyl 2-[2-(4-chlorobenzoyl)-4-ethylphenoxy]acetate
CID 54226041
ethyl 2-[2,3-dichloro-4-(2,2,3,3,4,4,4-heptadeuteriobutanoyl)phenoxy]acetate
CID 169438211
ethyl 2-(2,4-dichlorophenoxy)acetate
CID 10780
ethyl 2-(2-hydroxy-4-methylphenoxy)acetate
CID 67510779
ethyl 2-[4-chloro-2-(3-fluorobenzoyl)phenoxy]acetate
CID 58962617
4-[3-chloro-4-(2-ethoxy-2-oxoethoxy)phenyl]-4-oxobutanoic acid
CID 14878288
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
(3-ethoxy-4-hydroxyphenyl)-(2,3,4-trihydroxyphenyl)methanone
CID 122601329
ethyl 2-[4-chloro-2-(3-cyano-5-methylbenzoyl)phenoxy]acetate
CID 23596859
2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetic acid;ethyl 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetate
CID 161411861

Frequently Asked Questions

What is the IUPAC name of [5-[2,3-dichloro-4-(2-ethoxy-2-oxoethoxy)benzoyl]-2-hydroxyphenyl]methyl-trimethylazanium?
The IUPAC name of [5-[2,3-dichloro-4-(2-ethoxy-2-oxoethoxy)benzoyl]-2-hydroxyphenyl]methyl-trimethylazanium (CID 13408964) is [5-[2,3-dichloro-4-(2-ethoxy-2-oxoethoxy)benzoyl]-2-hydroxyphenyl]methyl-trimethylazanium.
What is the SMILES notation for [5-[2,3-dichloro-4-(2-ethoxy-2-oxoethoxy)benzoyl]-2-hydroxyphenyl]methyl-trimethylazanium?
The canonical SMILES for [5-[2,3-dichloro-4-(2-ethoxy-2-oxoethoxy)benzoyl]-2-hydroxyphenyl]methyl-trimethylazanium is CCOC(=O)COc1ccc(C(=O)c2ccc(O)c(C[N+](C)(C)C)c2)c(Cl)c1Cl.
What is the InChIKey of [5-[2,3-dichloro-4-(2-ethoxy-2-oxoethoxy)benzoyl]-2-hydroxyphenyl]methyl-trimethylazanium?
The InChIKey is BBZWUZUJYYIDFV-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23Cl2NO5/c1-5-28-18(26)12-29-17-9-7-15(19(22)20(17)23)21(27)13-6-8-16(25)14(10-13)11-24(2,3)4/h6-10H,5,11-12H2,1-4H3/p+1.
What are the key properties of [5-[2,3-dichloro-4-(2-ethoxy-2-oxoethoxy)benzoyl]-2-hydroxyphenyl]methyl-trimethylazanium?
[5-[2,3-dichloro-4-(2-ethoxy-2-oxoethoxy)benzoyl]-2-hydroxyphenyl]methyl-trimethylazanium has a molecular weight of 441.33 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2,3-dichloro-4-(2-ethoxy-2-oxoethoxy)benzoyl]-2-hydroxyphenyl]methyl-trimethylazanium is sourced from PubChem (CID 13408964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).