3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxylic acid

C23H24ClNO3 — CID 118737154

IUPAC3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)O)n3c4c(cccc24)CCC3)cc(C)c1Cl
InChIInChI=1S/C23H24ClNO3/c1-14-12-17(13-15(2)20(14)24)28-11-5-9-19-18-8-3-6-16-7-4-10-25(21(16)18)22(19)23(26)27/h3,6,8,12-13H,4-5,7,9-11H2,1-2H3,(H,26,27)
InChIKeyADSBNQANHZZEKS-UHFFFAOYSA-N
MW397.90 g/mol
LogP5.57
Rot. Bonds6

About 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxylic acid

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxylic acid (PubChem CID 118737154) has the molecular formula C23H24ClNO3 and a molecular weight of 397.90 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxylic acid
PubChem CID118737154
Molecular FormulaC23H24ClNO3
Molecular Weight397.90 g/mol
Exact Mass397.14
IUPAC Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)O)n3c4c(cccc24)CCC3)cc(C)c1Cl
InChIInChI=1S/C23H24ClNO3/c1-14-12-17(13-15(2)20(14)24)28-11-5-9-19-18-8-3-6-16-7-4-10-25(21(16)18)22(19)23(26)27/h3,6,8,12-13H,4-5,7,9-11H2,1-2H3,(H,26,27)
InChIKeyADSBNQANHZZEKS-UHFFFAOYSA-N
XLogP5.57
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.90
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxylic acid?
The IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxylic acid (CID 118737154) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxylic acid.
What is the SMILES notation for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxylic acid?
The canonical SMILES for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxylic acid is Cc1cc(OCCCc2c(C(=O)O)n3c4c(cccc24)CCC3)cc(C)c1Cl.
What is the InChIKey of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxylic acid?
The InChIKey is ADSBNQANHZZEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO3/c1-14-12-17(13-15(2)20(14)24)28-11-5-9-19-18-8-3-6-16-7-4-10-25(21(16)18)22(19)23(26)27/h3,6,8,12-13H,4-5,7,9-11H2,1-2H3,(H,26,27).
What are the key properties of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxylic acid?
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxylic acid has a molecular weight of 397.90 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxylic acid is sourced from PubChem (CID 118737154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).