1-methyl-3-[3-[3-(3-methylphenyl)prop-2-ynoxy]prop-1-ynyl]benzene

C20H18O — CID 70506161

IUPAC1-methyl-3-[3-[3-(3-methylphenyl)prop-2-ynoxy]prop-1-ynyl]benzene
SMILESCc1cccc(C#CCOCC#Cc2cccc(C)c2)c1
InChIInChI=1S/C20H18O/c1-17-7-3-9-19(15-17)11-5-13-21-14-6-12-20-10-4-8-18(2)16-20/h3-4,7-10,15-16H,13-14H2,1-2H3
InChIKeySRVNSQROPBTAHQ-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.72
Rot. Bonds2

About 1-methyl-3-[3-[3-(3-methylphenyl)prop-2-ynoxy]prop-1-ynyl]benzene

1-methyl-3-[3-[3-(3-methylphenyl)prop-2-ynoxy]prop-1-ynyl]benzene (PubChem CID 70506161) has the molecular formula C20H18O and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-methyl-3-[3-[3-(3-methylphenyl)prop-2-ynoxy]prop-1-ynyl]benzene.

Molecular Properties

Compound Name1-methyl-3-[3-[3-(3-methylphenyl)prop-2-ynoxy]prop-1-ynyl]benzene
PubChem CID70506161
Molecular FormulaC20H18O
Molecular Weight274.36 g/mol
Exact Mass274.14
IUPAC Name1-methyl-3-[3-[3-(3-methylphenyl)prop-2-ynoxy]prop-1-ynyl]benzene
SMILESCc1cccc(C#CCOCC#Cc2cccc(C)c2)c1
InChIInChI=1S/C20H18O/c1-17-7-3-9-19(15-17)11-5-13-21-14-6-12-20-10-4-8-18(2)16-20/h3-4,7-10,15-16H,13-14H2,1-2H3
InChIKeySRVNSQROPBTAHQ-UHFFFAOYSA-N
XLogP3.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 169485951
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1-methyl-3-[(E)-5-phenylpent-4-en-1-ynyl]benzene
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1-methyl-3-(3-pent-1-ynylphenyl)benzene
CID 123340302
3-(3-methoxyprop-1-ynyl)aniline
CID 71445987
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CID 102337418
2-methyl-4-(3-methylphenyl)but-3-yn-2-amine
CID 63997683

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-[3-(3-methylphenyl)prop-2-ynoxy]prop-1-ynyl]benzene?
The IUPAC name of 1-methyl-3-[3-[3-(3-methylphenyl)prop-2-ynoxy]prop-1-ynyl]benzene (CID 70506161) is 1-methyl-3-[3-[3-(3-methylphenyl)prop-2-ynoxy]prop-1-ynyl]benzene.
What is the SMILES notation for 1-methyl-3-[3-[3-(3-methylphenyl)prop-2-ynoxy]prop-1-ynyl]benzene?
The canonical SMILES for 1-methyl-3-[3-[3-(3-methylphenyl)prop-2-ynoxy]prop-1-ynyl]benzene is Cc1cccc(C#CCOCC#Cc2cccc(C)c2)c1.
What is the InChIKey of 1-methyl-3-[3-[3-(3-methylphenyl)prop-2-ynoxy]prop-1-ynyl]benzene?
The InChIKey is SRVNSQROPBTAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O/c1-17-7-3-9-19(15-17)11-5-13-21-14-6-12-20-10-4-8-18(2)16-20/h3-4,7-10,15-16H,13-14H2,1-2H3.
What are the key properties of 1-methyl-3-[3-[3-(3-methylphenyl)prop-2-ynoxy]prop-1-ynyl]benzene?
1-methyl-3-[3-[3-(3-methylphenyl)prop-2-ynoxy]prop-1-ynyl]benzene has a molecular weight of 274.36 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-[3-(3-methylphenyl)prop-2-ynoxy]prop-1-ynyl]benzene is sourced from PubChem (CID 70506161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).