7-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid

C22H21Cl2NO4 — CID 118737158

IUPAC7-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-9-oxa-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)OCC3)cc(C)c1Cl
InChIInChI=1S/C22H21Cl2NO4/c1-12-10-14(11-13(2)18(12)24)28-8-3-4-15-16-5-6-17(23)21-19(16)25(7-9-29-21)20(15)22(26)27/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,26,27)
InChIKeyIDBFWRWCAUOMEX-UHFFFAOYSA-N
MW434.32 g/mol
LogP5.67
Rot. Bonds6

About 7-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-9-oxa-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]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid (PubChem CID 118737158) has the molecular formula C22H21Cl2NO4 and a molecular weight of 434.32 g/mol. Its IUPAC name is 7-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-9-oxa-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]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid
PubChem CID118737158
Molecular FormulaC22H21Cl2NO4
Molecular Weight434.32 g/mol
Exact Mass433.08
IUPAC Name7-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-9-oxa-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)OCC3)cc(C)c1Cl
InChIInChI=1S/C22H21Cl2NO4/c1-12-10-14(11-13(2)18(12)24)28-8-3-4-15-16-5-6-17(23)21-19(16)25(7-9-29-21)20(15)22(26)27/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,26,27)
InChIKeyIDBFWRWCAUOMEX-UHFFFAOYSA-N
XLogP5.67
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.32
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]-9-oxa-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]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid (CID 118737158) is 7-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-9-oxa-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]-9-oxa-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]-9-oxa-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)OCC3)cc(C)c1Cl.
What is the InChIKey of 7-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid?
The InChIKey is IDBFWRWCAUOMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2NO4/c1-12-10-14(11-13(2)18(12)24)28-8-3-4-15-16-5-6-17(23)21-19(16)25(7-9-29-21)20(15)22(26)27/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,26,27).
What are the key properties of 7-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-9-oxa-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]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid has a molecular weight of 434.32 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylic acid is sourced from PubChem (CID 118737158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).