1,3-dimethoxy-5-[2-(4-methylphenyl)ethynyl]benzene

C17H16O2 — CID 146003189

IUPAC1,3-dimethoxy-5-[2-(4-methylphenyl)ethynyl]benzene
SMILESCOc1cc(C#Cc2ccc(C)cc2)cc(OC)c1
InChIInChI=1S/C17H16O2/c1-13-4-6-14(7-5-13)8-9-15-10-16(18-2)12-17(11-15)19-3/h4-7,10-12H,1-3H3
InChIKeyXVDYYFNXVSYQKO-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.41
Rot. Bonds2

About 1,3-dimethoxy-5-[2-(4-methylphenyl)ethynyl]benzene

1,3-dimethoxy-5-[2-(4-methylphenyl)ethynyl]benzene (PubChem CID 146003189) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1,3-dimethoxy-5-[2-(4-methylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1,3-dimethoxy-5-[2-(4-methylphenyl)ethynyl]benzene
PubChem CID146003189
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Name1,3-dimethoxy-5-[2-(4-methylphenyl)ethynyl]benzene
SMILESCOc1cc(C#Cc2ccc(C)cc2)cc(OC)c1
InChIInChI=1S/C17H16O2/c1-13-4-6-14(7-5-13)8-9-15-10-16(18-2)12-17(11-15)19-3/h4-7,10-12H,1-3H3
InChIKeyXVDYYFNXVSYQKO-UHFFFAOYSA-N
XLogP3.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.41
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

1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene
CID 159712013
1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene
CID 11673405
4-methoxy-2-methyl-1-[2-(4-methylphenyl)ethynyl]benzene
CID 142297569
1-[2-[2-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-3,5-dimethoxybenzene
CID 170457008
1,3-dimethyl-5-[2-(4-methylphenyl)ethynyl]benzene
CID 15317762
N-(4-methoxyphenyl)-N-[4-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]phenyl]-4-methylaniline
CID 18996688
2-[2-(4-methoxyphenyl)ethynyl]-5-methylaniline
CID 18738935
1-[3,5-bis[2-(4-methoxyphenyl)ethynyl]phenyl]-3,5-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 102282889
1,3,5-trimethoxy-2,4,6-tris[2-(4-methylphenyl)ethynyl]benzene
CID 101355911
1,3-dimethoxy-5-(4-methylphenoxy)benzene
CID 71396747
[3-methoxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate
CID 129303356
2-[2-[3-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 170459634

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxy-5-[2-(4-methylphenyl)ethynyl]benzene?
The IUPAC name of 1,3-dimethoxy-5-[2-(4-methylphenyl)ethynyl]benzene (CID 146003189) is 1,3-dimethoxy-5-[2-(4-methylphenyl)ethynyl]benzene.
What is the SMILES notation for 1,3-dimethoxy-5-[2-(4-methylphenyl)ethynyl]benzene?
The canonical SMILES for 1,3-dimethoxy-5-[2-(4-methylphenyl)ethynyl]benzene is COc1cc(C#Cc2ccc(C)cc2)cc(OC)c1.
What is the InChIKey of 1,3-dimethoxy-5-[2-(4-methylphenyl)ethynyl]benzene?
The InChIKey is XVDYYFNXVSYQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2/c1-13-4-6-14(7-5-13)8-9-15-10-16(18-2)12-17(11-15)19-3/h4-7,10-12H,1-3H3.
What are the key properties of 1,3-dimethoxy-5-[2-(4-methylphenyl)ethynyl]benzene?
1,3-dimethoxy-5-[2-(4-methylphenyl)ethynyl]benzene has a molecular weight of 252.31 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxy-5-[2-(4-methylphenyl)ethynyl]benzene is sourced from PubChem (CID 146003189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).