1-butyl-2,3-difluoro-4-[2-(4-propoxyphenyl)ethynyl]benzene

C21H22F2O — CID 67865387

IUPAC1-butyl-2,3-difluoro-4-[2-(4-propoxyphenyl)ethynyl]benzene
SMILESCCCCc1ccc(C#Cc2ccc(OCCC)cc2)c(F)c1F
InChIInChI=1S/C21H22F2O/c1-3-5-6-17-11-12-18(21(23)20(17)22)10-7-16-8-13-19(14-9-16)24-15-4-2/h8-9,11-14H,3-6,15H2,1-2H3
InChIKeyGSEHPZKQZMTABJ-UHFFFAOYSA-N
MW328.40 g/mol
LogP5.50
Rot. Bonds6

About 1-butyl-2,3-difluoro-4-[2-(4-propoxyphenyl)ethynyl]benzene

1-butyl-2,3-difluoro-4-[2-(4-propoxyphenyl)ethynyl]benzene (PubChem CID 67865387) has the molecular formula C21H22F2O and a molecular weight of 328.40 g/mol. Its IUPAC name is 1-butyl-2,3-difluoro-4-[2-(4-propoxyphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-butyl-2,3-difluoro-4-[2-(4-propoxyphenyl)ethynyl]benzene
PubChem CID67865387
Molecular FormulaC21H22F2O
Molecular Weight328.40 g/mol
Exact Mass328.16
IUPAC Name1-butyl-2,3-difluoro-4-[2-(4-propoxyphenyl)ethynyl]benzene
SMILESCCCCc1ccc(C#Cc2ccc(OCCC)cc2)c(F)c1F
InChIInChI=1S/C21H22F2O/c1-3-5-6-17-11-12-18(21(23)20(17)22)10-7-16-8-13-19(14-9-16)24-15-4-2/h8-9,11-14H,3-6,15H2,1-2H3
InChIKeyGSEHPZKQZMTABJ-UHFFFAOYSA-N
XLogP5.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.40
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-butyl-2,3-difluorophenyl)ethynyl]-6-fluoronaphthalene
CID 139854018
2,3-difluoro-1-[2-(4-heptylphenyl)ethynyl]-4-propoxybenzene
CID 67865423
1-fluoro-4-[2-[4-(4-propoxyphenyl)phenyl]ethynyl]benzene
CID 67865457
2,3-difluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]-4-propoxybenzene
CID 67864649
2-[2,3-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxole
CID 163208164
(4-butoxyphenyl)-[4-[2-(2,3-difluoro-4-heptoxyphenyl)ethynyl]phenyl]diazene
CID 101091271
2-[2,3-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]-1,3-dioxolane
CID 172749659
1-butyl-4-[2-[4-[2-(4-butyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene
CID 22112211
2,3-difluoro-1-(4-octoxyphenyl)-4-pentylbenzene
CID 20665389
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
4-chloro-2-fluoro-1-[2-(4-octoxyphenyl)ethynyl]benzene
CID 139730137

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2,3-difluoro-4-[2-(4-propoxyphenyl)ethynyl]benzene?
The IUPAC name of 1-butyl-2,3-difluoro-4-[2-(4-propoxyphenyl)ethynyl]benzene (CID 67865387) is 1-butyl-2,3-difluoro-4-[2-(4-propoxyphenyl)ethynyl]benzene.
What is the SMILES notation for 1-butyl-2,3-difluoro-4-[2-(4-propoxyphenyl)ethynyl]benzene?
The canonical SMILES for 1-butyl-2,3-difluoro-4-[2-(4-propoxyphenyl)ethynyl]benzene is CCCCc1ccc(C#Cc2ccc(OCCC)cc2)c(F)c1F.
What is the InChIKey of 1-butyl-2,3-difluoro-4-[2-(4-propoxyphenyl)ethynyl]benzene?
The InChIKey is GSEHPZKQZMTABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2O/c1-3-5-6-17-11-12-18(21(23)20(17)22)10-7-16-8-13-19(14-9-16)24-15-4-2/h8-9,11-14H,3-6,15H2,1-2H3.
What are the key properties of 1-butyl-2,3-difluoro-4-[2-(4-propoxyphenyl)ethynyl]benzene?
1-butyl-2,3-difluoro-4-[2-(4-propoxyphenyl)ethynyl]benzene has a molecular weight of 328.40 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2,3-difluoro-4-[2-(4-propoxyphenyl)ethynyl]benzene is sourced from PubChem (CID 67865387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).