1-pentyl-4-[2-(4-prop-2-enoxyphenyl)ethynyl]benzene

C22H24O — CID 70371623

IUPAC1-pentyl-4-[2-(4-prop-2-enoxyphenyl)ethynyl]benzene
SMILESC=CCOc1ccc(C#Cc2ccc(CCCCC)cc2)cc1
InChIInChI=1S/C22H24O/c1-3-5-6-7-19-8-10-20(11-9-19)12-13-21-14-16-22(17-15-21)23-18-4-2/h4,8-11,14-17H,2-3,5-7,18H2,1H3
InChIKeyNOHQRNXIRWIFRD-UHFFFAOYSA-N
MW304.43 g/mol
LogP5.38
Rot. Bonds7

About 1-pentyl-4-[2-(4-prop-2-enoxyphenyl)ethynyl]benzene

1-pentyl-4-[2-(4-prop-2-enoxyphenyl)ethynyl]benzene (PubChem CID 70371623) has the molecular formula C22H24O and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-pentyl-4-[2-(4-prop-2-enoxyphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-pentyl-4-[2-(4-prop-2-enoxyphenyl)ethynyl]benzene
PubChem CID70371623
Molecular FormulaC22H24O
Molecular Weight304.43 g/mol
Exact Mass304.18
IUPAC Name1-pentyl-4-[2-(4-prop-2-enoxyphenyl)ethynyl]benzene
SMILESC=CCOc1ccc(C#Cc2ccc(CCCCC)cc2)cc1
InChIInChI=1S/C22H24O/c1-3-5-6-7-19-8-10-20(11-9-19)12-13-21-14-16-22(17-15-21)23-18-4-2/h4,8-11,14-17H,2-3,5-7,18H2,1H3
InChIKeyNOHQRNXIRWIFRD-UHFFFAOYSA-N
XLogP5.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.43
LogP ≤ 55.38
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

1-but-2-enoxy-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 70371640
1-but-2-enoxy-4-[2-(4-heptylphenyl)ethynyl]benzene
CID 70371866
1-nonyl-4-[2-[4-[(E)-4,4,4-trifluorobut-2-enoxy]phenyl]ethynyl]benzene
CID 139983619
1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 613607
1-ethoxy-4-[2-(4-hex-5-enylphenyl)ethynyl]benzene
CID 139767171
1-hex-5-enyl-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene
CID 139764887
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
[4-[2-(4-hexylphenyl)ethynyl]phenyl] prop-2-enoate
CID 145128079
1-oct-2-enoxy-4-[2-(4-propylphenyl)ethynyl]benzene
CID 70371988
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
1-ethoxy-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene
CID 19424967
1-heptyl-4-[6-(4-hexoxyphenyl)hex-3-en-1,5-diynyl]benzene
CID 54563707

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-4-[2-(4-prop-2-enoxyphenyl)ethynyl]benzene?
The IUPAC name of 1-pentyl-4-[2-(4-prop-2-enoxyphenyl)ethynyl]benzene (CID 70371623) is 1-pentyl-4-[2-(4-prop-2-enoxyphenyl)ethynyl]benzene.
What is the SMILES notation for 1-pentyl-4-[2-(4-prop-2-enoxyphenyl)ethynyl]benzene?
The canonical SMILES for 1-pentyl-4-[2-(4-prop-2-enoxyphenyl)ethynyl]benzene is C=CCOc1ccc(C#Cc2ccc(CCCCC)cc2)cc1.
What is the InChIKey of 1-pentyl-4-[2-(4-prop-2-enoxyphenyl)ethynyl]benzene?
The InChIKey is NOHQRNXIRWIFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O/c1-3-5-6-7-19-8-10-20(11-9-19)12-13-21-14-16-22(17-15-21)23-18-4-2/h4,8-11,14-17H,2-3,5-7,18H2,1H3.
What are the key properties of 1-pentyl-4-[2-(4-prop-2-enoxyphenyl)ethynyl]benzene?
1-pentyl-4-[2-(4-prop-2-enoxyphenyl)ethynyl]benzene has a molecular weight of 304.43 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-4-[2-(4-prop-2-enoxyphenyl)ethynyl]benzene is sourced from PubChem (CID 70371623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).