1,3-dimethoxy-5-(3-phenylprop-2-ynyl)benzene

C17H16O2 — CID 67418685

IUPAC1,3-dimethoxy-5-(3-phenylprop-2-ynyl)benzene
SMILESCOc1cc(CC#Cc2ccccc2)cc(OC)c1
InChIInChI=1S/C17H16O2/c1-18-16-11-15(12-17(13-16)19-2)10-6-9-14-7-4-3-5-8-14/h3-5,7-8,11-13H,10H2,1-2H3
InChIKeyOOGABLOFZOPLRX-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.30
Rot. Bonds3

About 1,3-dimethoxy-5-(3-phenylprop-2-ynyl)benzene

1,3-dimethoxy-5-(3-phenylprop-2-ynyl)benzene (PubChem CID 67418685) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1,3-dimethoxy-5-(3-phenylprop-2-ynyl)benzene.

Molecular Properties

Compound Name1,3-dimethoxy-5-(3-phenylprop-2-ynyl)benzene
PubChem CID67418685
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Name1,3-dimethoxy-5-(3-phenylprop-2-ynyl)benzene
SMILESCOc1cc(CC#Cc2ccccc2)cc(OC)c1
InChIInChI=1S/C17H16O2/c1-18-16-11-15(12-17(13-16)19-2)10-6-9-14-7-4-3-5-8-14/h3-5,7-8,11-13H,10H2,1-2H3
InChIKeyOOGABLOFZOPLRX-UHFFFAOYSA-N
XLogP3.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethoxy-N-(3-phenylprop-2-ynyl)aniline
CID 62339169
1-[2-[2-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-3,5-dimethoxybenzene
CID 170457008
1-(3-phenylprop-2-ynyl)-3,5-bis(trifluoromethyl)benzene
CID 54756772
2-chloro-5-methoxy-N-(3-phenylprop-2-ynyl)aniline
CID 62339525
[3-methoxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate
CID 129303356
1-chloro-4-(3-phenylprop-2-ynyl)benzene
CID 71393321
[3-methoxy-5-(2-phenoxyethoxy)phenyl]methanamine
CID 103566172
1-methoxy-3-[3-(4-methoxyphenyl)prop-2-ynoxy]benzene
CID 165353497
2-[3-(cyanomethyl)-5-methoxyphenyl]acetonitrile
CID 19746279
1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene
CID 11673405
2-[benzyl-[3-(4-methoxyphenyl)prop-2-ynyl]amino]ethanol
CID 146163408
1-methoxy-3-pent-2-ynylbenzene
CID 18736329

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxy-5-(3-phenylprop-2-ynyl)benzene?
The IUPAC name of 1,3-dimethoxy-5-(3-phenylprop-2-ynyl)benzene (CID 67418685) is 1,3-dimethoxy-5-(3-phenylprop-2-ynyl)benzene.
What is the SMILES notation for 1,3-dimethoxy-5-(3-phenylprop-2-ynyl)benzene?
The canonical SMILES for 1,3-dimethoxy-5-(3-phenylprop-2-ynyl)benzene is COc1cc(CC#Cc2ccccc2)cc(OC)c1.
What is the InChIKey of 1,3-dimethoxy-5-(3-phenylprop-2-ynyl)benzene?
The InChIKey is OOGABLOFZOPLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2/c1-18-16-11-15(12-17(13-16)19-2)10-6-9-14-7-4-3-5-8-14/h3-5,7-8,11-13H,10H2,1-2H3.
What are the key properties of 1,3-dimethoxy-5-(3-phenylprop-2-ynyl)benzene?
1,3-dimethoxy-5-(3-phenylprop-2-ynyl)benzene has a molecular weight of 252.31 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxy-5-(3-phenylprop-2-ynyl)benzene is sourced from PubChem (CID 67418685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).