1-butoxy-4-[2-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethynyl]benzene

C28H22O — CID 141226399

IUPAC1-butoxy-4-[2-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethynyl]benzene
SMILESCCCCOc1ccc(C#Cc2ccc(C#CC#Cc3ccccc3)cc2)cc1
InChIInChI=1S/C28H22O/c1-2-3-23-29-28-21-19-27(20-22-28)18-17-26-15-13-25(14-16-26)12-8-7-11-24-9-5-4-6-10-24/h4-6,9-10,13-16,19-22H,2-3,23H2,1H3
InChIKeyNHNCQTIUSMAJJY-UHFFFAOYSA-N
MW374.48 g/mol
LogP5.67
Rot. Bonds4

About 1-butoxy-4-[2-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethynyl]benzene

1-butoxy-4-[2-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethynyl]benzene (PubChem CID 141226399) has the molecular formula C28H22O and a molecular weight of 374.48 g/mol. Its IUPAC name is 1-butoxy-4-[2-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-butoxy-4-[2-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethynyl]benzene
PubChem CID141226399
Molecular FormulaC28H22O
Molecular Weight374.48 g/mol
Exact Mass374.17
IUPAC Name1-butoxy-4-[2-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethynyl]benzene
SMILESCCCCOc1ccc(C#Cc2ccc(C#CC#Cc3ccccc3)cc2)cc1
InChIInChI=1S/C28H22O/c1-2-3-23-29-28-21-19-27(20-22-28)18-17-26-15-13-25(14-16-26)12-8-7-11-24-9-5-4-6-10-24/h4-6,9-10,13-16,19-22H,2-3,23H2,1H3
InChIKeyNHNCQTIUSMAJJY-UHFFFAOYSA-N
XLogP5.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.48
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-butoxy-4-[2-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethynyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene
CID 15184823
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
1-decoxy-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene
CID 10429384
4-(4-butoxyphenyl)buta-1,3-diynyl-trimethylsilane
CID 10912597
1-butoxy-4-(2-phenylsulfanylethynyl)benzene
CID 19993335
1-(3-bromopropoxy)-4-(2-phenylethynyl)benzene
CID 102197588
3-(4-heptoxyphenyl)prop-2-ynenitrile
CID 70500361
1-pentoxy-4-(2-phenylsulfanylethynyl)benzene
CID 19993028
3,6-bis[2-(4-octoxyphenyl)ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
CID 22677063
butoxybenzene;propanal
CID 174367271
1-butoxy-4-[2-(4-oct-1-ynylphenyl)ethynyl]benzene
CID 67827476

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[2-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethynyl]benzene?
The IUPAC name of 1-butoxy-4-[2-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethynyl]benzene (CID 141226399) is 1-butoxy-4-[2-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 1-butoxy-4-[2-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethynyl]benzene?
The canonical SMILES for 1-butoxy-4-[2-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethynyl]benzene is CCCCOc1ccc(C#Cc2ccc(C#CC#Cc3ccccc3)cc2)cc1.
What is the InChIKey of 1-butoxy-4-[2-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethynyl]benzene?
The InChIKey is NHNCQTIUSMAJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O/c1-2-3-23-29-28-21-19-27(20-22-28)18-17-26-15-13-25(14-16-26)12-8-7-11-24-9-5-4-6-10-24/h4-6,9-10,13-16,19-22H,2-3,23H2,1H3.
What are the key properties of 1-butoxy-4-[2-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethynyl]benzene?
1-butoxy-4-[2-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethynyl]benzene has a molecular weight of 374.48 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[2-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 141226399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).