1-ethyl-4-[(E)-6-(4-propoxyphenyl)hex-3-en-1,5-diynyl]benzene

C23H22O — CID 19424940

IUPAC1-ethyl-4-[(E)-6-(4-propoxyphenyl)hex-3-en-1,5-diynyl]benzene
SMILESCCCOc1ccc(C#C/C=C/C#Cc2ccc(CC)cc2)cc1
InChIInChI=1S/C23H22O/c1-3-19-24-23-17-15-22(16-18-23)10-8-6-5-7-9-21-13-11-20(4-2)12-14-21/h5-6,11-18H,3-4,19H2,1-2H3/b6-5+
InChIKeyLDOQPOZPCKPETC-AATRIKPKSA-N
MW314.43 g/mol
LogP5.00
Rot. Bonds4

About 1-ethyl-4-[(E)-6-(4-propoxyphenyl)hex-3-en-1,5-diynyl]benzene

1-ethyl-4-[(E)-6-(4-propoxyphenyl)hex-3-en-1,5-diynyl]benzene (PubChem CID 19424940) has the molecular formula C23H22O and a molecular weight of 314.43 g/mol. Its IUPAC name is 1-ethyl-4-[(E)-6-(4-propoxyphenyl)hex-3-en-1,5-diynyl]benzene.

Molecular Properties

Compound Name1-ethyl-4-[(E)-6-(4-propoxyphenyl)hex-3-en-1,5-diynyl]benzene
PubChem CID19424940
Molecular FormulaC23H22O
Molecular Weight314.43 g/mol
Exact Mass314.17
IUPAC Name1-ethyl-4-[(E)-6-(4-propoxyphenyl)hex-3-en-1,5-diynyl]benzene
SMILESCCCOc1ccc(C#C/C=C/C#Cc2ccc(CC)cc2)cc1
InChIInChI=1S/C23H22O/c1-3-19-24-23-17-15-22(16-18-23)10-8-6-5-7-9-21-13-11-20(4-2)12-14-21/h5-6,11-18H,3-4,19H2,1-2H3/b6-5+
InChIKeyLDOQPOZPCKPETC-AATRIKPKSA-N
XLogP5.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-pentyl-4-[6-(4-propoxyphenyl)hex-3-en-1,5-diynyl]benzene
CID 54469500
1-ethyl-4-[6-(4-methoxyphenyl)hex-3-en-1,5-diynyl]benzene
CID 54570199
1-ethyl-4-[(E)-4-[4-(4-propoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 18657214
1-heptyl-4-[6-(4-hexoxyphenyl)hex-3-en-1,5-diynyl]benzene
CID 54563707
1-butoxy-4-[(1E,5E)-6-(4-ethylphenyl)hexa-1,5-dien-3-ynyl]benzene
CID 19043960
1-ethoxy-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene
CID 19424967
1-but-3-enyl-4-[2-(4-propoxyphenyl)ethynyl]benzene
CID 139767186
1-decoxy-4-[(E)-4-(4-decoxyphenyl)but-1-en-3-ynyl]benzene
CID 101387982
(4-ethylphenyl)-(4-propoxyphenyl)methanol
CID 62796114
3,6-bis[2-(4-propoxyphenyl)ethynyl]pyridazine
CID 19984891
1-heptyl-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene
CID 19425004
1-butoxy-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]benzene
CID 54552723

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[(E)-6-(4-propoxyphenyl)hex-3-en-1,5-diynyl]benzene?
The IUPAC name of 1-ethyl-4-[(E)-6-(4-propoxyphenyl)hex-3-en-1,5-diynyl]benzene (CID 19424940) is 1-ethyl-4-[(E)-6-(4-propoxyphenyl)hex-3-en-1,5-diynyl]benzene.
What is the SMILES notation for 1-ethyl-4-[(E)-6-(4-propoxyphenyl)hex-3-en-1,5-diynyl]benzene?
The canonical SMILES for 1-ethyl-4-[(E)-6-(4-propoxyphenyl)hex-3-en-1,5-diynyl]benzene is CCCOc1ccc(C#C/C=C/C#Cc2ccc(CC)cc2)cc1.
What is the InChIKey of 1-ethyl-4-[(E)-6-(4-propoxyphenyl)hex-3-en-1,5-diynyl]benzene?
The InChIKey is LDOQPOZPCKPETC-AATRIKPKSA-N. The full InChI is InChI=1S/C23H22O/c1-3-19-24-23-17-15-22(16-18-23)10-8-6-5-7-9-21-13-11-20(4-2)12-14-21/h5-6,11-18H,3-4,19H2,1-2H3/b6-5+.
What are the key properties of 1-ethyl-4-[(E)-6-(4-propoxyphenyl)hex-3-en-1,5-diynyl]benzene?
1-ethyl-4-[(E)-6-(4-propoxyphenyl)hex-3-en-1,5-diynyl]benzene has a molecular weight of 314.43 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[(E)-6-(4-propoxyphenyl)hex-3-en-1,5-diynyl]benzene is sourced from PubChem (CID 19424940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).