3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynoic acid

C20H20O3 — CID 16726098

IUPAC3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCc2ccccc2C)cc1
InChIInChI=1S/C20H20O3/c1-3-6-17(13-20(21)22)16-9-11-19(12-10-16)23-14-18-8-5-4-7-15(18)2/h4-5,7-12,17H,13-14H2,1-2H3,(H,21,22)
InChIKeyHITFMDBGIYLZHH-UHFFFAOYSA-N
MW308.38 g/mol
LogP4.16
Rot. Bonds6

About 3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynoic acid

3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynoic acid (PubChem CID 16726098) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynoic acid
PubChem CID16726098
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Name3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCc2ccccc2C)cc1
InChIInChI=1S/C20H20O3/c1-3-6-17(13-20(21)22)16-9-11-19(12-10-16)23-14-18-8-5-4-7-15(18)2/h4-5,7-12,17H,13-14H2,1-2H3,(H,21,22)
InChIKeyHITFMDBGIYLZHH-UHFFFAOYSA-N
XLogP4.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid
CID 59132754
3-[4-[[7-methyl-1-[(2-methylphenyl)methyl]indol-6-yl]methoxy]phenyl]hex-4-ynoic acid
CID 144624256
3-hydroxy-3-[4-[(2-methylphenyl)methoxy]phenyl]propanoic acid
CID 123243289
3-[4-[(4-phenylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 57391960
(3R)-3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynenitrile
CID 124636697
3-[4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]phenyl]hex-4-ynoic acid
CID 169306852
(3R)-3-[4-[(2-methylphenyl)methoxy]phenyl]-3-propan-2-yloxypropanoic acid
CID 124564524
(3S)-3-[4-[(4-bromophenyl)methoxy]phenyl]hex-4-ynoic acid
CID 68673801
(3R)-3-[4-[(3-methoxyphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 124504866
(3R)-3-[4-(2,2-dimethylpropoxy)phenyl]hex-4-ynoic acid
CID 155409330
3-[4-[(2-benzylindazol-4-yl)methoxy]phenyl]hex-4-ynoic acid
CID 90133343
3-[4-[(3-fluoro-1-methylindazol-7-yl)methoxy]phenyl]hex-4-ynoic acid
CID 90143062

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynoic acid (CID 16726098) is 3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OCc2ccccc2C)cc1.
What is the InChIKey of 3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is HITFMDBGIYLZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O3/c1-3-6-17(13-20(21)22)16-9-11-19(12-10-16)23-14-18-8-5-4-7-15(18)2/h4-5,7-12,17H,13-14H2,1-2H3,(H,21,22).
What are the key properties of 3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynoic acid?
3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 308.38 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 16726098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).