1-but-3-enyl-4-[4-[2-(4-but-3-enyl-3-fluorophenyl)ethyl]phenyl]-2-chloro-3-fluorobenzene

C28H27ClF2 — CID 126610259

IUPAC1-but-3-enyl-4-[4-[2-(4-but-3-enyl-3-fluorophenyl)ethyl]phenyl]-2-chloro-3-fluorobenzene
SMILESC=CCCc1ccc(CCc2ccc(-c3ccc(CCC=C)c(Cl)c3F)cc2)cc1F
InChIInChI=1S/C28H27ClF2/c1-3-5-7-23-16-13-21(19-26(23)30)10-9-20-11-14-22(15-12-20)25-18-17-24(8-6-4-2)27(29)28(25)31/h3-4,11-19H,1-2,5-10H2
InChIKeyQSKNOZJIWMCPSE-UHFFFAOYSA-N
MW436.97 g/mol
LogP8.31
Rot. Bonds10

About 1-but-3-enyl-4-[4-[2-(4-but-3-enyl-3-fluorophenyl)ethyl]phenyl]-2-chloro-3-fluorobenzene

1-but-3-enyl-4-[4-[2-(4-but-3-enyl-3-fluorophenyl)ethyl]phenyl]-2-chloro-3-fluorobenzene (PubChem CID 126610259) has the molecular formula C28H27ClF2 and a molecular weight of 436.97 g/mol. Its IUPAC name is 1-but-3-enyl-4-[4-[2-(4-but-3-enyl-3-fluorophenyl)ethyl]phenyl]-2-chloro-3-fluorobenzene.

Molecular Properties

Compound Name1-but-3-enyl-4-[4-[2-(4-but-3-enyl-3-fluorophenyl)ethyl]phenyl]-2-chloro-3-fluorobenzene
PubChem CID126610259
Molecular FormulaC28H27ClF2
Molecular Weight436.97 g/mol
Exact Mass436.18
IUPAC Name1-but-3-enyl-4-[4-[2-(4-but-3-enyl-3-fluorophenyl)ethyl]phenyl]-2-chloro-3-fluorobenzene
SMILESC=CCCc1ccc(CCc2ccc(-c3ccc(CCC=C)c(Cl)c3F)cc2)cc1F
InChIInChI=1S/C28H27ClF2/c1-3-5-7-23-16-13-21(19-26(23)30)10-9-20-11-14-22(15-12-20)25-18-17-24(8-6-4-2)27(29)28(25)31/h3-4,11-19H,1-2,5-10H2
InChIKeyQSKNOZJIWMCPSE-UHFFFAOYSA-N
XLogP8.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.97
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(4-but-3-enyl-2-fluorophenyl)ethyl]-2-[2-(4-chlorophenyl)ethyl]-1-fluoronaphthalene
CID 139872248
5-[4-(4-but-3-enylphenyl)-2-fluorophenyl]-2-chloro-1,3-difluorobenzene
CID 59207606
6-(4-but-3-enyl-2-fluorophenyl)-1-fluoro-2-[2-(4-fluorophenyl)ethyl]naphthalene
CID 139875167
2,3-dichloro-1-(4-propylphenyl)-4-[2-(3,4,5-trifluorophenyl)ethyl]benzene
CID 118858550
7-but-3-enyl-3-(4-but-3-enylphenyl)-1,2,8-trifluoronaphthalene
CID 139861232
6-[2-(4-but-3-enylphenyl)ethyl]-2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoronaphthalene
CID 139873753
2-[4-[4-[2-(4-ethyl-3-fluorophenyl)ethyl]phenyl]-2,3-difluorophenyl]oxirane
CID 89140003
4-(4-but-3-enylphenyl)-2-fluoro-1-(4-propylphenyl)benzene
CID 118136047
1-[4-[2-[4-(4-but-3-enylphenyl)phenyl]ethyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607362
4-[2-[6-(4-but-3-enyl-2-fluorophenyl)-1-fluoronaphthalen-2-yl]ethyl]benzonitrile
CID 139873321
[4-(4-but-3-enylphenyl)phenyl] 4-but-3-enyl-3-fluorobenzoate
CID 126610402
6-(4-but-3-enyl-2-fluorophenyl)-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
CID 139872752

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-4-[4-[2-(4-but-3-enyl-3-fluorophenyl)ethyl]phenyl]-2-chloro-3-fluorobenzene?
The IUPAC name of 1-but-3-enyl-4-[4-[2-(4-but-3-enyl-3-fluorophenyl)ethyl]phenyl]-2-chloro-3-fluorobenzene (CID 126610259) is 1-but-3-enyl-4-[4-[2-(4-but-3-enyl-3-fluorophenyl)ethyl]phenyl]-2-chloro-3-fluorobenzene.
What is the SMILES notation for 1-but-3-enyl-4-[4-[2-(4-but-3-enyl-3-fluorophenyl)ethyl]phenyl]-2-chloro-3-fluorobenzene?
The canonical SMILES for 1-but-3-enyl-4-[4-[2-(4-but-3-enyl-3-fluorophenyl)ethyl]phenyl]-2-chloro-3-fluorobenzene is C=CCCc1ccc(CCc2ccc(-c3ccc(CCC=C)c(Cl)c3F)cc2)cc1F.
What is the InChIKey of 1-but-3-enyl-4-[4-[2-(4-but-3-enyl-3-fluorophenyl)ethyl]phenyl]-2-chloro-3-fluorobenzene?
The InChIKey is QSKNOZJIWMCPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF2/c1-3-5-7-23-16-13-21(19-26(23)30)10-9-20-11-14-22(15-12-20)25-18-17-24(8-6-4-2)27(29)28(25)31/h3-4,11-19H,1-2,5-10H2.
What are the key properties of 1-but-3-enyl-4-[4-[2-(4-but-3-enyl-3-fluorophenyl)ethyl]phenyl]-2-chloro-3-fluorobenzene?
1-but-3-enyl-4-[4-[2-(4-but-3-enyl-3-fluorophenyl)ethyl]phenyl]-2-chloro-3-fluorobenzene has a molecular weight of 436.97 g/mol, XLogP of 8.31, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-4-[4-[2-(4-but-3-enyl-3-fluorophenyl)ethyl]phenyl]-2-chloro-3-fluorobenzene is sourced from PubChem (CID 126610259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).