1-(difluoromethoxy)-4-[2-(3-pent-4-enylphenyl)ethynyl]benzene

C20H18F2O — CID 59790322

IUPAC1-(difluoromethoxy)-4-[2-(3-pent-4-enylphenyl)ethynyl]benzene
SMILESC=CCCCc1cccc(C#Cc2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C20H18F2O/c1-2-3-4-6-17-7-5-8-18(15-17)10-9-16-11-13-19(14-12-16)23-20(21)22/h2,5,7-8,11-15,20H,1,3-4,6H2
InChIKeyYDWYLMHHXBDJHS-UHFFFAOYSA-N
MW312.36 g/mol
LogP5.20
Rot. Bonds6

About 1-(difluoromethoxy)-4-[2-(3-pent-4-enylphenyl)ethynyl]benzene

1-(difluoromethoxy)-4-[2-(3-pent-4-enylphenyl)ethynyl]benzene (PubChem CID 59790322) has the molecular formula C20H18F2O and a molecular weight of 312.36 g/mol. Its IUPAC name is 1-(difluoromethoxy)-4-[2-(3-pent-4-enylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-(difluoromethoxy)-4-[2-(3-pent-4-enylphenyl)ethynyl]benzene
PubChem CID59790322
Molecular FormulaC20H18F2O
Molecular Weight312.36 g/mol
Exact Mass312.13
IUPAC Name1-(difluoromethoxy)-4-[2-(3-pent-4-enylphenyl)ethynyl]benzene
SMILESC=CCCCc1cccc(C#Cc2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C20H18F2O/c1-2-3-4-6-17-7-5-8-18(15-17)10-9-16-11-13-19(14-12-16)23-20(21)22/h2,5,7-8,11-15,20H,1,3-4,6H2
InChIKeyYDWYLMHHXBDJHS-UHFFFAOYSA-N
XLogP5.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.36
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]propan-1-amine
CID 70822444
1-(difluoromethoxy)-4-[2-(3-propylphenyl)ethynyl]benzene;ethane
CID 143431890
1-but-3-enyl-4-[2-(3-butylphenyl)ethynyl]benzene
CID 174432880
1-but-3-enyl-4-[4-(difluoromethoxy)phenyl]benzene
CID 139764185
1-(4,4-difluorobutyl)-3-[4-(difluoromethoxy)phenyl]benzene
CID 67577392
1,2,3-trifluoro-5-[2-(4-pent-4-enylphenyl)ethynyl]benzene
CID 139750868
2-[2-[4-(difluoromethoxy)phenyl]ethynyl]-7-pentyl-9H-fluorene
CID 139883963
5-[4-(difluoromethoxy)phenyl]-5-(3-hex-5-enylphenyl)-3-methyl-4H-imidazol-2-amine
CID 68735881
1-ethoxy-4-[2-(4-hex-5-enylphenyl)ethynyl]benzene
CID 139767171
1-(difluoromethoxy)-4-[3-(4,4,4-trifluorobutyl)phenyl]benzene
CID 70299409
1-chloro-4-[2-(4-pent-4-enylphenyl)ethynyl]benzene
CID 139750869
N-[3-[2-[4-(difluoromethoxy)phenyl]ethynyl]phenyl]ethanesulfonamide
CID 59790328

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethoxy)-4-[2-(3-pent-4-enylphenyl)ethynyl]benzene?
The IUPAC name of 1-(difluoromethoxy)-4-[2-(3-pent-4-enylphenyl)ethynyl]benzene (CID 59790322) is 1-(difluoromethoxy)-4-[2-(3-pent-4-enylphenyl)ethynyl]benzene.
What is the SMILES notation for 1-(difluoromethoxy)-4-[2-(3-pent-4-enylphenyl)ethynyl]benzene?
The canonical SMILES for 1-(difluoromethoxy)-4-[2-(3-pent-4-enylphenyl)ethynyl]benzene is C=CCCCc1cccc(C#Cc2ccc(OC(F)F)cc2)c1.
What is the InChIKey of 1-(difluoromethoxy)-4-[2-(3-pent-4-enylphenyl)ethynyl]benzene?
The InChIKey is YDWYLMHHXBDJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2O/c1-2-3-4-6-17-7-5-8-18(15-17)10-9-16-11-13-19(14-12-16)23-20(21)22/h2,5,7-8,11-15,20H,1,3-4,6H2.
What are the key properties of 1-(difluoromethoxy)-4-[2-(3-pent-4-enylphenyl)ethynyl]benzene?
1-(difluoromethoxy)-4-[2-(3-pent-4-enylphenyl)ethynyl]benzene has a molecular weight of 312.36 g/mol, XLogP of 5.20, 6 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-pent-4-enylphenyl)ethynyl]benzene is sourced from PubChem (CID 59790322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).