1-ethynyl-4-(4-prop-2-enoxyphenyl)benzene

C17H14O — CID 160738690

IUPAC1-ethynyl-4-(4-prop-2-enoxyphenyl)benzene
SMILESC#Cc1ccc(-c2ccc(OCC=C)cc2)cc1
InChIInChI=1S/C17H14O/c1-3-13-18-17-11-9-16(10-12-17)15-7-5-14(4-2)6-8-15/h2-3,5-12H,1,13H2
InChIKeyRVGZYSNTXSDFFW-UHFFFAOYSA-N
MW234.30 g/mol
LogP3.90
Rot. Bonds4

About 1-ethynyl-4-(4-prop-2-enoxyphenyl)benzene

1-ethynyl-4-(4-prop-2-enoxyphenyl)benzene (PubChem CID 160738690) has the molecular formula C17H14O and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-ethynyl-4-(4-prop-2-enoxyphenyl)benzene.

Molecular Properties

Compound Name1-ethynyl-4-(4-prop-2-enoxyphenyl)benzene
PubChem CID160738690
Molecular FormulaC17H14O
Molecular Weight234.30 g/mol
Exact Mass234.10
IUPAC Name1-ethynyl-4-(4-prop-2-enoxyphenyl)benzene
SMILESC#Cc1ccc(-c2ccc(OCC=C)cc2)cc1
InChIInChI=1S/C17H14O/c1-3-13-18-17-11-9-16(10-12-17)15-7-5-14(4-2)6-8-15/h2-3,5-12H,1,13H2
InChIKeyRVGZYSNTXSDFFW-UHFFFAOYSA-N
XLogP3.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-4-(4-prop-2-enoxyphenyl)benzene?
The IUPAC name of 1-ethynyl-4-(4-prop-2-enoxyphenyl)benzene (CID 160738690) is 1-ethynyl-4-(4-prop-2-enoxyphenyl)benzene.
What is the SMILES notation for 1-ethynyl-4-(4-prop-2-enoxyphenyl)benzene?
The canonical SMILES for 1-ethynyl-4-(4-prop-2-enoxyphenyl)benzene is C#Cc1ccc(-c2ccc(OCC=C)cc2)cc1.
What is the InChIKey of 1-ethynyl-4-(4-prop-2-enoxyphenyl)benzene?
The InChIKey is RVGZYSNTXSDFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O/c1-3-13-18-17-11-9-16(10-12-17)15-7-5-14(4-2)6-8-15/h2-3,5-12H,1,13H2.
What are the key properties of 1-ethynyl-4-(4-prop-2-enoxyphenyl)benzene?
1-ethynyl-4-(4-prop-2-enoxyphenyl)benzene has a molecular weight of 234.30 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-4-(4-prop-2-enoxyphenyl)benzene is sourced from PubChem (CID 160738690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).