1-ethynyl-3-methyl-5-(3-phenylmethoxyphenyl)benzene

C22H18O — CID 167311917

IUPAC1-ethynyl-3-methyl-5-(3-phenylmethoxyphenyl)benzene
SMILESC#Cc1cc(C)cc(-c2cccc(OCc3ccccc3)c2)c1
InChIInChI=1S/C22H18O/c1-3-18-12-17(2)13-21(14-18)20-10-7-11-22(15-20)23-16-19-8-5-4-6-9-19/h1,4-15H,16H2,2H3
InChIKeyKNSSETLZKFOKAB-UHFFFAOYSA-N
MW298.38 g/mol
LogP5.22
Rot. Bonds4

About 1-ethynyl-3-methyl-5-(3-phenylmethoxyphenyl)benzene

1-ethynyl-3-methyl-5-(3-phenylmethoxyphenyl)benzene (PubChem CID 167311917) has the molecular formula C22H18O and a molecular weight of 298.38 g/mol. Its IUPAC name is 1-ethynyl-3-methyl-5-(3-phenylmethoxyphenyl)benzene.

Molecular Properties

Compound Name1-ethynyl-3-methyl-5-(3-phenylmethoxyphenyl)benzene
PubChem CID167311917
Molecular FormulaC22H18O
Molecular Weight298.38 g/mol
Exact Mass298.14
IUPAC Name1-ethynyl-3-methyl-5-(3-phenylmethoxyphenyl)benzene
SMILESC#Cc1cc(C)cc(-c2cccc(OCc3ccccc3)c2)c1
InChIInChI=1S/C22H18O/c1-3-18-12-17(2)13-21(14-18)20-10-7-11-22(15-20)23-16-19-8-5-4-6-9-19/h1,4-15H,16H2,2H3
InChIKeyKNSSETLZKFOKAB-UHFFFAOYSA-N
XLogP5.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.38
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[3-methyl-5-[3-(phenoxymethyl)phenyl]phenyl]methanamine
CID 141438033
2-methyl-5-(3-phenylmethoxyphenyl)phenol
CID 53219180
3-chloro-5-(3-phenylmethoxyphenyl)benzonitrile
CID 172993814
3-(3,5-dimethylphenyl)-5-(phenoxymethyl)pyridine
CID 46044387
1,3-dimethyl-5-(phenoxymethyl)benzene
CID 20649368
[3-ethyl-5-(3-phenylmethoxyphenyl)phenyl]methanol
CID 122435033
1-ethynyl-3-phenyl-5-(3-phenylphenyl)benzene
CID 150339707
1-ethynyl-2-methyl-4-phenylmethoxybenzene
CID 146673536
2-methyl-5-[[3-(3-phenylmethoxyphenyl)phenyl]methyl]-1,3,4-oxadiazole
CID 70791079
2-methyl-4-(3-phenylmethoxyphenyl)-1-propan-2-ylsulfanylbenzene
CID 166899428
1-[2-hydroxy-5-(3-phenylmethoxyphenyl)phenyl]ethanone
CID 23004910
1,3-bis[[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]-5-methylbenzene
CID 102395902

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-3-methyl-5-(3-phenylmethoxyphenyl)benzene?
The IUPAC name of 1-ethynyl-3-methyl-5-(3-phenylmethoxyphenyl)benzene (CID 167311917) is 1-ethynyl-3-methyl-5-(3-phenylmethoxyphenyl)benzene.
What is the SMILES notation for 1-ethynyl-3-methyl-5-(3-phenylmethoxyphenyl)benzene?
The canonical SMILES for 1-ethynyl-3-methyl-5-(3-phenylmethoxyphenyl)benzene is C#Cc1cc(C)cc(-c2cccc(OCc3ccccc3)c2)c1.
What is the InChIKey of 1-ethynyl-3-methyl-5-(3-phenylmethoxyphenyl)benzene?
The InChIKey is KNSSETLZKFOKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O/c1-3-18-12-17(2)13-21(14-18)20-10-7-11-22(15-20)23-16-19-8-5-4-6-9-19/h1,4-15H,16H2,2H3.
What are the key properties of 1-ethynyl-3-methyl-5-(3-phenylmethoxyphenyl)benzene?
1-ethynyl-3-methyl-5-(3-phenylmethoxyphenyl)benzene has a molecular weight of 298.38 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-3-methyl-5-(3-phenylmethoxyphenyl)benzene is sourced from PubChem (CID 167311917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).