2-[(E)-2-(4-ethynylphenyl)ethenyl]-1,4-dioctoxybenzene

C32H44O2 — CID 11655552

IUPAC2-[(E)-2-(4-ethynylphenyl)ethenyl]-1,4-dioctoxybenzene
SMILESC#Cc1ccc(/C=C/c2cc(OCCCCCCCC)ccc2OCCCCCCCC)cc1
InChIInChI=1S/C32H44O2/c1-4-7-9-11-13-15-25-33-31-23-24-32(34-26-16-14-12-10-8-5-2)30(27-31)22-21-29-19-17-28(6-3)18-20-29/h3,17-24,27H,4-5,7-16,25-26H2,1-2H3/b22-21+
InChIKeyHRQHESKKVKZCDK-QURGRASLSA-N
MW460.70 g/mol
LogP9.32
Rot. Bonds18

About 2-[(E)-2-(4-ethynylphenyl)ethenyl]-1,4-dioctoxybenzene

2-[(E)-2-(4-ethynylphenyl)ethenyl]-1,4-dioctoxybenzene (PubChem CID 11655552) has the molecular formula C32H44O2 and a molecular weight of 460.70 g/mol. Its IUPAC name is 2-[(E)-2-(4-ethynylphenyl)ethenyl]-1,4-dioctoxybenzene.

Molecular Properties

Compound Name2-[(E)-2-(4-ethynylphenyl)ethenyl]-1,4-dioctoxybenzene
PubChem CID11655552
Molecular FormulaC32H44O2
Molecular Weight460.70 g/mol
Exact Mass460.33
IUPAC Name2-[(E)-2-(4-ethynylphenyl)ethenyl]-1,4-dioctoxybenzene
SMILESC#Cc1ccc(/C=C/c2cc(OCCCCCCCC)ccc2OCCCCCCCC)cc1
InChIInChI=1S/C32H44O2/c1-4-7-9-11-13-15-25-33-31-23-24-32(34-26-16-14-12-10-8-5-2)30(27-31)22-21-29-19-17-28(6-3)18-20-29/h3,17-24,27H,4-5,7-16,25-26H2,1-2H3/b22-21+
InChIKeyHRQHESKKVKZCDK-QURGRASLSA-N
XLogP9.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.70
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-2-(4-ethynylphenyl)ethenyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]-2,5-dioctoxybenzene
CID 177421648
1,2-bis[2-(4-pentadecoxyphenyl)ethenyl]benzene
CID 141172916
4-ethynyl-1,2-di(nonoxy)benzene
CID 15534924
4-tert-butyl-2-[(E)-2-[4-[(E)-2-(5-tert-butyl-2-hexoxyphenyl)ethenyl]phenyl]ethenyl]-1-hexoxybenzene
CID 102415017
1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756
1-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxybenzene
CID 101056714
2-ethenyl-1,4-di(tetradecoxy)benzene
CID 102407771
1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 163706306
4-[(E)-2-[4-[(E)-2-(4-formylphenyl)ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]benzaldehyde
CID 102237302
1-decoxy-4-[(E)-4-(4-decoxyphenyl)but-1-en-3-ynyl]benzene
CID 101387982
3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]ethenyl]benzaldehyde
CID 11094483
1,3-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]-5-iodobenzene
CID 11029098

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-ethynylphenyl)ethenyl]-1,4-dioctoxybenzene?
The IUPAC name of 2-[(E)-2-(4-ethynylphenyl)ethenyl]-1,4-dioctoxybenzene (CID 11655552) is 2-[(E)-2-(4-ethynylphenyl)ethenyl]-1,4-dioctoxybenzene.
What is the SMILES notation for 2-[(E)-2-(4-ethynylphenyl)ethenyl]-1,4-dioctoxybenzene?
The canonical SMILES for 2-[(E)-2-(4-ethynylphenyl)ethenyl]-1,4-dioctoxybenzene is C#Cc1ccc(/C=C/c2cc(OCCCCCCCC)ccc2OCCCCCCCC)cc1.
What is the InChIKey of 2-[(E)-2-(4-ethynylphenyl)ethenyl]-1,4-dioctoxybenzene?
The InChIKey is HRQHESKKVKZCDK-QURGRASLSA-N. The full InChI is InChI=1S/C32H44O2/c1-4-7-9-11-13-15-25-33-31-23-24-32(34-26-16-14-12-10-8-5-2)30(27-31)22-21-29-19-17-28(6-3)18-20-29/h3,17-24,27H,4-5,7-16,25-26H2,1-2H3/b22-21+.
What are the key properties of 2-[(E)-2-(4-ethynylphenyl)ethenyl]-1,4-dioctoxybenzene?
2-[(E)-2-(4-ethynylphenyl)ethenyl]-1,4-dioctoxybenzene has a molecular weight of 460.70 g/mol, XLogP of 9.32, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-ethynylphenyl)ethenyl]-1,4-dioctoxybenzene is sourced from PubChem (CID 11655552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).