1-ethynyl-2-(2-methoxyethoxymethoxy)-3-phenylbenzene

C18H18O3 — CID 11140566

IUPAC1-ethynyl-2-(2-methoxyethoxymethoxy)-3-phenylbenzene
SMILESC#Cc1cccc(-c2ccccc2)c1OCOCCOC
InChIInChI=1S/C18H18O3/c1-3-15-10-7-11-17(16-8-5-4-6-9-16)18(15)21-14-20-13-12-19-2/h1,4-11H,12-14H2,2H3
InChIKeyNJVAAIJCHZUAMO-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.33
Rot. Bonds7

About 1-ethynyl-2-(2-methoxyethoxymethoxy)-3-phenylbenzene

1-ethynyl-2-(2-methoxyethoxymethoxy)-3-phenylbenzene (PubChem CID 11140566) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-ethynyl-2-(2-methoxyethoxymethoxy)-3-phenylbenzene.

Molecular Properties

Compound Name1-ethynyl-2-(2-methoxyethoxymethoxy)-3-phenylbenzene
PubChem CID11140566
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name1-ethynyl-2-(2-methoxyethoxymethoxy)-3-phenylbenzene
SMILESC#Cc1cccc(-c2ccccc2)c1OCOCCOC
InChIInChI=1S/C18H18O3/c1-3-15-10-7-11-17(16-8-5-4-6-9-16)18(15)21-14-20-13-12-19-2/h1,4-11H,12-14H2,2H3
InChIKeyNJVAAIJCHZUAMO-UHFFFAOYSA-N
XLogP3.33
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethynyl-5-phenylnaphthalene
CID 162499401
2-(2-methoxyethoxymethoxy)-5-[10-[10-[4-(2-methoxyethoxymethoxy)-3,5-diphenylphenyl]decoxy]decyl]-1,3-diphenylbenzene
CID 139915382
1,2-bis(methoxymethoxy)-3-phenylbenzene
CID 11000249
1-ethynyl-2,3-bis(methoxymethoxy)benzene
CID 24745561
methyl 2-[3-ethynyl-4-(2-methoxyethoxymethoxy)-5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]acetate
CID 135072723
dimethyl 2-[3-ethynyl-4-(2-methoxyethoxymethoxy)-5-(3-nitrophenyl)phenyl]butanedioate
CID 86588478
1-(4-methoxybut-1-ynyl)-2-phenylbenzene
CID 177491887
1,4-diethynyl-2,5-diphenylbenzene
CID 11644823
2-methoxy-1,3-diphenylbenzene
CID 23524590
2-methoxy-3-phenylbenzonitrile
CID 91276072
1-(2-methoxyethoxymethoxy)naphthalene-2-carboxylic acid
CID 68977043
1,2-dimethoxy-3-(2-methoxyethoxymethoxy)benzene
CID 54272743

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-2-(2-methoxyethoxymethoxy)-3-phenylbenzene?
The IUPAC name of 1-ethynyl-2-(2-methoxyethoxymethoxy)-3-phenylbenzene (CID 11140566) is 1-ethynyl-2-(2-methoxyethoxymethoxy)-3-phenylbenzene.
What is the SMILES notation for 1-ethynyl-2-(2-methoxyethoxymethoxy)-3-phenylbenzene?
The canonical SMILES for 1-ethynyl-2-(2-methoxyethoxymethoxy)-3-phenylbenzene is C#Cc1cccc(-c2ccccc2)c1OCOCCOC.
What is the InChIKey of 1-ethynyl-2-(2-methoxyethoxymethoxy)-3-phenylbenzene?
The InChIKey is NJVAAIJCHZUAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-3-15-10-7-11-17(16-8-5-4-6-9-16)18(15)21-14-20-13-12-19-2/h1,4-11H,12-14H2,2H3.
What are the key properties of 1-ethynyl-2-(2-methoxyethoxymethoxy)-3-phenylbenzene?
1-ethynyl-2-(2-methoxyethoxymethoxy)-3-phenylbenzene has a molecular weight of 282.34 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-2-(2-methoxyethoxymethoxy)-3-phenylbenzene is sourced from PubChem (CID 11140566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).