7-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid

C23H23Cl2NO3 — CID 118737157

IUPAC7-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)O)n3c4c(c(Cl)ccc24)CCC3)cc(C)c1Cl
InChIInChI=1S/C23H23Cl2NO3/c1-13-11-15(12-14(2)20(13)25)29-10-4-6-16-17-7-8-19(24)18-5-3-9-26(21(17)18)22(16)23(27)28/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,27,28)
InChIKeyPOKYVKHUQBRKCF-UHFFFAOYSA-N
MW432.35 g/mol
LogP6.22
Rot. Bonds6

About 7-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid

7-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid (PubChem CID 118737157) has the molecular formula C23H23Cl2NO3 and a molecular weight of 432.35 g/mol. Its IUPAC name is 7-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid.

Molecular Properties

Compound Name7-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid
PubChem CID118737157
Molecular FormulaC23H23Cl2NO3
Molecular Weight432.35 g/mol
Exact Mass431.11
IUPAC Name7-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)O)n3c4c(c(Cl)ccc24)CCC3)cc(C)c1Cl
InChIInChI=1S/C23H23Cl2NO3/c1-13-11-15(12-14(2)20(13)25)29-10-4-6-16-17-7-8-19(24)18-5-3-9-26(21(17)18)22(16)23(27)28/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,27,28)
InChIKeyPOKYVKHUQBRKCF-UHFFFAOYSA-N
XLogP6.22
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.35
LogP ≤ 56.22
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'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid?
The IUPAC name of 7-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid (CID 118737157) is 7-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid.
What is the SMILES notation for 7-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid?
The canonical SMILES for 7-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid is Cc1cc(OCCCc2c(C(=O)O)n3c4c(c(Cl)ccc24)CCC3)cc(C)c1Cl.
What is the InChIKey of 7-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid?
The InChIKey is POKYVKHUQBRKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2NO3/c1-13-11-15(12-14(2)20(13)25)29-10-4-6-16-17-7-8-19(24)18-5-3-9-26(21(17)18)22(16)23(27)28/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,27,28).
What are the key properties of 7-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid?
7-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid has a molecular weight of 432.35 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid is sourced from PubChem (CID 118737157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).