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

C22H22F2O3 — CID 172749659

IUPAC2-[2,3-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxolane
SMILESCCCCCOc1ccc(C#Cc2ccc(C3OCCO3)c(F)c2F)cc1
InChIInChI=1S/C22H22F2O3/c1-2-3-4-13-25-18-10-6-16(7-11-18)5-8-17-9-12-19(21(24)20(17)23)22-26-14-15-27-22/h6-7,9-12,22H,2-4,13-15H2,1H3
InChIKeyKETCIMZRQAEWQT-UHFFFAOYSA-N
MW372.41 g/mol
LogP4.98
Rot. Bonds6

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

2-[2,3-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxolane (PubChem CID 172749659) has the molecular formula C22H22F2O3 and a molecular weight of 372.41 g/mol. Its IUPAC name is 2-[2,3-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[2,3-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxolane
PubChem CID172749659
Molecular FormulaC22H22F2O3
Molecular Weight372.41 g/mol
Exact Mass372.15
IUPAC Name2-[2,3-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxolane
SMILESCCCCCOc1ccc(C#Cc2ccc(C3OCCO3)c(F)c2F)cc1
InChIInChI=1S/C22H22F2O3/c1-2-3-4-13-25-18-10-6-16(7-11-18)5-8-17-9-12-19(21(24)20(17)23)22-26-14-15-27-22/h6-7,9-12,22H,2-4,13-15H2,1H3
InChIKeyKETCIMZRQAEWQT-UHFFFAOYSA-N
XLogP4.98
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 54.98
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

2-[2,3-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxole
CID 163208164
2-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxolane
CID 172830179
(4-butoxyphenyl)-[4-[2-(2,3-difluoro-4-heptoxyphenyl)ethynyl]phenyl]diazene
CID 101091271
1-butyl-2,3-difluoro-4-[2-(4-propoxyphenyl)ethynyl]benzene
CID 67865387
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
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
4-chloro-2-fluoro-1-[2-(4-octoxyphenyl)ethynyl]benzene
CID 139730137
2-fluoro-4-[2-(4-pentoxyphenyl)ethynyl]benzonitrile
CID 139767001
2-[4-[2-(4-ethoxyphenyl)ethynyl]-2,3-difluorophenoxy]oxane
CID 177389117
pentakis(4-[2-(4-heptoxyphenyl)ethynyl]benzenethiol);pentahydrofluoride
CID 173376409
3-octoxy-6-[2-[4-[2-(4-octoxyphenyl)ethynyl]phenyl]ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
CID 101215302

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxolane?
The IUPAC name of 2-[2,3-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxolane (CID 172749659) is 2-[2,3-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxolane.
What is the SMILES notation for 2-[2,3-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxolane?
The canonical SMILES for 2-[2,3-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxolane is CCCCCOc1ccc(C#Cc2ccc(C3OCCO3)c(F)c2F)cc1.
What is the InChIKey of 2-[2,3-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxolane?
The InChIKey is KETCIMZRQAEWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2O3/c1-2-3-4-13-25-18-10-6-16(7-11-18)5-8-17-9-12-19(21(24)20(17)23)22-26-14-15-27-22/h6-7,9-12,22H,2-4,13-15H2,1H3.
What are the key properties of 2-[2,3-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxolane?
2-[2,3-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxolane has a molecular weight of 372.41 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxolane is sourced from PubChem (CID 172749659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).