1-(difluoromethoxy)-4-[2-(3-propylphenyl)ethynyl]benzene;ethane

C20H22F2O — CID 143431890

IUPAC1-(difluoromethoxy)-4-[2-(3-propylphenyl)ethynyl]benzene;ethane
SMILESCC.CCCc1cccc(C#Cc2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C18H16F2O.C2H6/c1-2-4-15-5-3-6-16(13-15)8-7-14-9-11-17(12-10-14)21-18(19)20;1-2/h3,5-6,9-13,18H,2,4H2,1H3;1-2H3
InChIKeyVBDSBBPZFAMUMG-UHFFFAOYSA-N
MW316.39 g/mol
LogP5.67
Rot. Bonds4

About 1-(difluoromethoxy)-4-[2-(3-propylphenyl)ethynyl]benzene;ethane

1-(difluoromethoxy)-4-[2-(3-propylphenyl)ethynyl]benzene;ethane (PubChem CID 143431890) has the molecular formula C20H22F2O and a molecular weight of 316.39 g/mol. Its IUPAC name is 1-(difluoromethoxy)-4-[2-(3-propylphenyl)ethynyl]benzene;ethane.

Molecular Properties

Compound Name1-(difluoromethoxy)-4-[2-(3-propylphenyl)ethynyl]benzene;ethane
PubChem CID143431890
Molecular FormulaC20H22F2O
Molecular Weight316.39 g/mol
Exact Mass316.16
IUPAC Name1-(difluoromethoxy)-4-[2-(3-propylphenyl)ethynyl]benzene;ethane
SMILESCC.CCCc1cccc(C#Cc2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C18H16F2O.C2H6/c1-2-4-15-5-3-6-16(13-15)8-7-14-9-11-17(12-10-14)21-18(19)20;1-2/h3,5-6,9-13,18H,2,4H2,1H3;1-2H3
InChIKeyVBDSBBPZFAMUMG-UHFFFAOYSA-N
XLogP5.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.39
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethoxy)-4-[2-(3-propylphenyl)ethynyl]benzene;ethane?
The IUPAC name of 1-(difluoromethoxy)-4-[2-(3-propylphenyl)ethynyl]benzene;ethane (CID 143431890) is 1-(difluoromethoxy)-4-[2-(3-propylphenyl)ethynyl]benzene;ethane.
What is the SMILES notation for 1-(difluoromethoxy)-4-[2-(3-propylphenyl)ethynyl]benzene;ethane?
The canonical SMILES for 1-(difluoromethoxy)-4-[2-(3-propylphenyl)ethynyl]benzene;ethane is CC.CCCc1cccc(C#Cc2ccc(OC(F)F)cc2)c1.
What is the InChIKey of 1-(difluoromethoxy)-4-[2-(3-propylphenyl)ethynyl]benzene;ethane?
The InChIKey is VBDSBBPZFAMUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2O.C2H6/c1-2-4-15-5-3-6-16(13-15)8-7-14-9-11-17(12-10-14)21-18(19)20;1-2/h3,5-6,9-13,18H,2,4H2,1H3;1-2H3.
What are the key properties of 1-(difluoromethoxy)-4-[2-(3-propylphenyl)ethynyl]benzene;ethane?
1-(difluoromethoxy)-4-[2-(3-propylphenyl)ethynyl]benzene;ethane has a molecular weight of 316.39 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethoxy)-4-[2-(3-propylphenyl)ethynyl]benzene;ethane is sourced from PubChem (CID 143431890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).