1-butoxy-4-[3-(4-butoxyphenyl)but-3-en-1-ynyl]benzene

C24H28O2 — CID 102225390

IUPAC1-butoxy-4-[3-(4-butoxyphenyl)but-3-en-1-ynyl]benzene
SMILESC=C(C#Cc1ccc(OCCCC)cc1)c1ccc(OCCCC)cc1
InChIInChI=1S/C24H28O2/c1-4-6-18-25-23-14-10-21(11-15-23)9-8-20(3)22-12-16-24(17-13-22)26-19-7-5-2/h10-17H,3-7,18-19H2,1-2H3
InChIKeyJGRAFEUGWLDXJF-UHFFFAOYSA-N
MW348.49 g/mol
LogP6.11
Rot. Bonds9

About 1-butoxy-4-[3-(4-butoxyphenyl)but-3-en-1-ynyl]benzene

1-butoxy-4-[3-(4-butoxyphenyl)but-3-en-1-ynyl]benzene (PubChem CID 102225390) has the molecular formula C24H28O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-butoxy-4-[3-(4-butoxyphenyl)but-3-en-1-ynyl]benzene.

Molecular Properties

Compound Name1-butoxy-4-[3-(4-butoxyphenyl)but-3-en-1-ynyl]benzene
PubChem CID102225390
Molecular FormulaC24H28O2
Molecular Weight348.49 g/mol
Exact Mass348.21
IUPAC Name1-butoxy-4-[3-(4-butoxyphenyl)but-3-en-1-ynyl]benzene
SMILESC=C(C#Cc1ccc(OCCCC)cc1)c1ccc(OCCCC)cc1
InChIInChI=1S/C24H28O2/c1-4-6-18-25-23-14-10-21(11-15-23)9-8-20(3)22-12-16-24(17-13-22)26-19-7-5-2/h10-17H,3-7,18-19H2,1-2H3
InChIKeyJGRAFEUGWLDXJF-UHFFFAOYSA-N
XLogP6.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.49
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid
CID 122365436
1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene
CID 15184823
3-[4-[2-(4-dodecoxyphenyl)ethynyl]phenoxy]propan-1-ol
CID 4556199
4-[2-(4-hexoxyphenyl)ethynyl]aniline
CID 22644339
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
1-hexoxy-4-[2-(4-hex-1-ynylphenyl)ethynyl]benzene
CID 67827311
1-octoxy-4-[1,2,2-tris(4-octoxyphenyl)ethenyl]benzene
CID 177402609
methyl 4-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]benzoate
CID 10023794
2-bromo-1-(4-butoxyphenyl)ethanone
CID 11288719
1-butoxy-4-[2-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethynyl]benzene
CID 141226399
1,4-bis[4-(4-dodecoxyphenyl)-2-[2-(4-dodecoxyphenyl)ethynyl]but-1-en-3-ynyl]benzene
CID 10996874

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[3-(4-butoxyphenyl)but-3-en-1-ynyl]benzene?
The IUPAC name of 1-butoxy-4-[3-(4-butoxyphenyl)but-3-en-1-ynyl]benzene (CID 102225390) is 1-butoxy-4-[3-(4-butoxyphenyl)but-3-en-1-ynyl]benzene.
What is the SMILES notation for 1-butoxy-4-[3-(4-butoxyphenyl)but-3-en-1-ynyl]benzene?
The canonical SMILES for 1-butoxy-4-[3-(4-butoxyphenyl)but-3-en-1-ynyl]benzene is C=C(C#Cc1ccc(OCCCC)cc1)c1ccc(OCCCC)cc1.
What is the InChIKey of 1-butoxy-4-[3-(4-butoxyphenyl)but-3-en-1-ynyl]benzene?
The InChIKey is JGRAFEUGWLDXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O2/c1-4-6-18-25-23-14-10-21(11-15-23)9-8-20(3)22-12-16-24(17-13-22)26-19-7-5-2/h10-17H,3-7,18-19H2,1-2H3.
What are the key properties of 1-butoxy-4-[3-(4-butoxyphenyl)but-3-en-1-ynyl]benzene?
1-butoxy-4-[3-(4-butoxyphenyl)but-3-en-1-ynyl]benzene has a molecular weight of 348.49 g/mol, XLogP of 6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[3-(4-butoxyphenyl)but-3-en-1-ynyl]benzene is sourced from PubChem (CID 102225390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).