3-[4-[3-(dimethylamino)phenyl]phenyl]hex-4-ynoic acid

C20H21NO2 — CID 170551858

IUPAC3-[4-[3-(dimethylamino)phenyl]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(-c2cccc(N(C)C)c2)cc1
InChIInChI=1S/C20H21NO2/c1-4-6-17(14-20(22)23)15-9-11-16(12-10-15)18-7-5-8-19(13-18)21(2)3/h5,7-13,17H,14H2,1-3H3,(H,22,23)
InChIKeyXCAWBJXIURPGLM-UHFFFAOYSA-N
MW307.39 g/mol
LogP4.00
Rot. Bonds5

About 3-[4-[3-(dimethylamino)phenyl]phenyl]hex-4-ynoic acid

3-[4-[3-(dimethylamino)phenyl]phenyl]hex-4-ynoic acid (PubChem CID 170551858) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 3-[4-[3-(dimethylamino)phenyl]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-[3-(dimethylamino)phenyl]phenyl]hex-4-ynoic acid
PubChem CID170551858
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name3-[4-[3-(dimethylamino)phenyl]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(-c2cccc(N(C)C)c2)cc1
InChIInChI=1S/C20H21NO2/c1-4-6-17(14-20(22)23)15-9-11-16(12-10-15)18-7-5-8-19(13-18)21(2)3/h5,7-13,17H,14H2,1-3H3,(H,22,23)
InChIKeyXCAWBJXIURPGLM-UHFFFAOYSA-N
XLogP4.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(dimethylamino)phenyl]phenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-[3-(dimethylamino)phenyl]phenyl]hex-4-ynoic acid (CID 170551858) is 3-[4-[3-(dimethylamino)phenyl]phenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-[3-(dimethylamino)phenyl]phenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-[3-(dimethylamino)phenyl]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(-c2cccc(N(C)C)c2)cc1.
What is the InChIKey of 3-[4-[3-(dimethylamino)phenyl]phenyl]hex-4-ynoic acid?
The InChIKey is XCAWBJXIURPGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c1-4-6-17(14-20(22)23)15-9-11-16(12-10-15)18-7-5-8-19(13-18)21(2)3/h5,7-13,17H,14H2,1-3H3,(H,22,23).
What are the key properties of 3-[4-[3-(dimethylamino)phenyl]phenyl]hex-4-ynoic acid?
3-[4-[3-(dimethylamino)phenyl]phenyl]hex-4-ynoic acid has a molecular weight of 307.39 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(dimethylamino)phenyl]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 170551858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).