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

C22H20F2O3 — CID 163208164

IUPAC2-[2,3-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxole
SMILESCCCCCOc1ccc(C#Cc2ccc(C3OC=CO3)c(F)c2F)cc1
InChIInChI=1S/C22H20F2O3/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/h6-7,9-12,14-15,22H,2-4,13H2,1H3
InChIKeyCZYUSYHDSRAAKH-UHFFFAOYSA-N
MW370.40 g/mol
LogP5.45
Rot. Bonds6

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

2-[2,3-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxole (PubChem CID 163208164) has the molecular formula C22H20F2O3 and a molecular weight of 370.40 g/mol. Its IUPAC name is 2-[2,3-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxole.

Molecular Properties

Compound Name2-[2,3-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxole
PubChem CID163208164
Molecular FormulaC22H20F2O3
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Name2-[2,3-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxole
SMILESCCCCCOc1ccc(C#Cc2ccc(C3OC=CO3)c(F)c2F)cc1
InChIInChI=1S/C22H20F2O3/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/h6-7,9-12,14-15,22H,2-4,13H2,1H3
InChIKeyCZYUSYHDSRAAKH-UHFFFAOYSA-N
XLogP5.45
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.40
LogP ≤ 55.45
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-dioxolane
CID 172749659
(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-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxolane
CID 172830179
2,3-difluoro-6-[2-[4-[2-(2-fluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858822
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
1,2-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]benzene
CID 67858071

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxole?
The IUPAC name of 2-[2,3-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxole (CID 163208164) is 2-[2,3-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxole.
What is the SMILES notation for 2-[2,3-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxole?
The canonical SMILES for 2-[2,3-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxole is CCCCCOc1ccc(C#Cc2ccc(C3OC=CO3)c(F)c2F)cc1.
What is the InChIKey of 2-[2,3-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxole?
The InChIKey is CZYUSYHDSRAAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2O3/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/h6-7,9-12,14-15,22H,2-4,13H2,1H3.
What are the key properties of 2-[2,3-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxole?
2-[2,3-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxole has a molecular weight of 370.40 g/mol, XLogP of 5.45, 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-dioxole is sourced from PubChem (CID 163208164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).