3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]prop-2-ynoic acid

C24H20O3 — CID 67972848

IUPAC3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]prop-2-ynoic acid
SMILESCc1cccc(C)c1-c1cccc(COc2ccc(C#CC(=O)O)cc2)c1
InChIInChI=1S/C24H20O3/c1-17-5-3-6-18(2)24(17)21-8-4-7-20(15-21)16-27-22-12-9-19(10-13-22)11-14-23(25)26/h3-10,12-13,15H,16H2,1-2H3,(H,25,26)
InChIKeyNFEZHSZDSTVRHS-UHFFFAOYSA-N
MW356.42 g/mol
LogP4.99
Rot. Bonds4

About 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]prop-2-ynoic acid

3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]prop-2-ynoic acid (PubChem CID 67972848) has the molecular formula C24H20O3 and a molecular weight of 356.42 g/mol. Its IUPAC name is 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]prop-2-ynoic acid.

Molecular Properties

Compound Name3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]prop-2-ynoic acid
PubChem CID67972848
Molecular FormulaC24H20O3
Molecular Weight356.42 g/mol
Exact Mass356.14
IUPAC Name3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]prop-2-ynoic acid
SMILESCc1cccc(C)c1-c1cccc(COc2ccc(C#CC(=O)O)cc2)c1
InChIInChI=1S/C24H20O3/c1-17-5-3-6-18(2)24(17)21-8-4-7-20(15-21)16-27-22-12-9-19(10-13-22)11-14-23(25)26/h3-10,12-13,15H,16H2,1-2H3,(H,25,26)
InChIKeyNFEZHSZDSTVRHS-UHFFFAOYSA-N
XLogP4.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.99
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-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]prop-2-ynoic acid?
The IUPAC name of 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]prop-2-ynoic acid (CID 67972848) is 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]prop-2-ynoic acid.
What is the SMILES notation for 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]prop-2-ynoic acid?
The canonical SMILES for 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]prop-2-ynoic acid is Cc1cccc(C)c1-c1cccc(COc2ccc(C#CC(=O)O)cc2)c1.
What is the InChIKey of 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]prop-2-ynoic acid?
The InChIKey is NFEZHSZDSTVRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O3/c1-17-5-3-6-18(2)24(17)21-8-4-7-20(15-21)16-27-22-12-9-19(10-13-22)11-14-23(25)26/h3-10,12-13,15H,16H2,1-2H3,(H,25,26).
What are the key properties of 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]prop-2-ynoic acid?
3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]prop-2-ynoic acid has a molecular weight of 356.42 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]prop-2-ynoic acid is sourced from PubChem (CID 67972848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).