2-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxolane

C22H24O3 — CID 172830179

IUPAC2-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxolane
SMILESCCCCCOc1ccc(C#Cc2ccc(C3OCCO3)cc2)cc1
InChIInChI=1S/C22H24O3/c1-2-3-4-15-23-21-13-9-19(10-14-21)6-5-18-7-11-20(12-8-18)22-24-16-17-25-22/h7-14,22H,2-4,15-17H2,1H3
InChIKeyVKGJHECEJBSFRT-UHFFFAOYSA-N
MW336.43 g/mol
LogP4.70
Rot. Bonds6

About 2-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxolane

2-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxolane (PubChem CID 172830179) has the molecular formula C22H24O3 and a molecular weight of 336.43 g/mol. Its IUPAC name is 2-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxolane
PubChem CID172830179
Molecular FormulaC22H24O3
Molecular Weight336.43 g/mol
Exact Mass336.17
IUPAC Name2-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxolane
SMILESCCCCCOc1ccc(C#Cc2ccc(C3OCCO3)cc2)cc1
InChIInChI=1S/C22H24O3/c1-2-3-4-15-23-21-13-9-19(10-14-21)6-5-18-7-11-20(12-8-18)22-24-16-17-25-22/h7-14,22H,2-4,15-17H2,1H3
InChIKeyVKGJHECEJBSFRT-UHFFFAOYSA-N
XLogP4.70
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
2-[2,3-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxolane
CID 172749659
2-(4-butoxyphenyl)-4-ethyl-1,3-dioxane
CID 23041443
2-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-1,3-dioxolane
CID 19989572
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
5-pentyl-2-(4-propoxyphenyl)-1,3-dioxane
CID 12924949
2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane
CID 12924962
pentakis(4-[2-(4-heptoxyphenyl)ethynyl]benzenethiol);pentahydrofluoride
CID 173376409
2-(4-butoxyphenyl)-4-pentyl-1,3-dioxane
CID 23041609
1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene
CID 15184823
5-(4-pentoxyphenyl)-1,3-dioxane-2-carbaldehyde
CID 174828256
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxolane?
The IUPAC name of 2-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxolane (CID 172830179) is 2-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxolane.
What is the SMILES notation for 2-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxolane?
The canonical SMILES for 2-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxolane is CCCCCOc1ccc(C#Cc2ccc(C3OCCO3)cc2)cc1.
What is the InChIKey of 2-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxolane?
The InChIKey is VKGJHECEJBSFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O3/c1-2-3-4-15-23-21-13-9-19(10-14-21)6-5-18-7-11-20(12-8-18)22-24-16-17-25-22/h7-14,22H,2-4,15-17H2,1H3.
What are the key properties of 2-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxolane?
2-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxolane has a molecular weight of 336.43 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxolane is sourced from PubChem (CID 172830179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).