1-(3,5-difluoro-4-octylphenyl)penta-1,4-diyn-3-ol

C19H22F2O — CID 167507381

IUPAC1-(3,5-difluoro-4-octylphenyl)penta-1,4-diyn-3-ol
SMILESC#CC(O)C#Cc1cc(F)c(CCCCCCCC)c(F)c1
InChIInChI=1S/C19H22F2O/c1-3-5-6-7-8-9-10-17-18(20)13-15(14-19(17)21)11-12-16(22)4-2/h2,13-14,16,22H,3,5-10H2,1H3
InChIKeyMSMQCQPGUDSRLO-UHFFFAOYSA-N
MW304.38 g/mol
LogP4.21
Rot. Bonds7

About 1-(3,5-difluoro-4-octylphenyl)penta-1,4-diyn-3-ol

1-(3,5-difluoro-4-octylphenyl)penta-1,4-diyn-3-ol (PubChem CID 167507381) has the molecular formula C19H22F2O and a molecular weight of 304.38 g/mol. Its IUPAC name is 1-(3,5-difluoro-4-octylphenyl)penta-1,4-diyn-3-ol.

Molecular Properties

Compound Name1-(3,5-difluoro-4-octylphenyl)penta-1,4-diyn-3-ol
PubChem CID167507381
Molecular FormulaC19H22F2O
Molecular Weight304.38 g/mol
Exact Mass304.16
IUPAC Name1-(3,5-difluoro-4-octylphenyl)penta-1,4-diyn-3-ol
SMILESC#CC(O)C#Cc1cc(F)c(CCCCCCCC)c(F)c1
InChIInChI=1S/C19H22F2O/c1-3-5-6-7-8-9-10-17-18(20)13-15(14-19(17)21)11-12-16(22)4-2/h2,13-14,16,22H,3,5-10H2,1H3
InChIKeyMSMQCQPGUDSRLO-UHFFFAOYSA-N
XLogP4.21
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluoro-4-octylphenyl)penta-1,4-diyn-3-ol?
The IUPAC name of 1-(3,5-difluoro-4-octylphenyl)penta-1,4-diyn-3-ol (CID 167507381) is 1-(3,5-difluoro-4-octylphenyl)penta-1,4-diyn-3-ol.
What is the SMILES notation for 1-(3,5-difluoro-4-octylphenyl)penta-1,4-diyn-3-ol?
The canonical SMILES for 1-(3,5-difluoro-4-octylphenyl)penta-1,4-diyn-3-ol is C#CC(O)C#Cc1cc(F)c(CCCCCCCC)c(F)c1.
What is the InChIKey of 1-(3,5-difluoro-4-octylphenyl)penta-1,4-diyn-3-ol?
The InChIKey is MSMQCQPGUDSRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2O/c1-3-5-6-7-8-9-10-17-18(20)13-15(14-19(17)21)11-12-16(22)4-2/h2,13-14,16,22H,3,5-10H2,1H3.
What are the key properties of 1-(3,5-difluoro-4-octylphenyl)penta-1,4-diyn-3-ol?
1-(3,5-difluoro-4-octylphenyl)penta-1,4-diyn-3-ol has a molecular weight of 304.38 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluoro-4-octylphenyl)penta-1,4-diyn-3-ol is sourced from PubChem (CID 167507381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).