2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]-1-(4-pentoxycyclohexyl)benzene

C28H37FO — CID 139749316

IUPAC2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]-1-(4-pentoxycyclohexyl)benzene
SMILESC/C=C/CCc1ccc(-c2ccc(C3CCC(OCCCCC)CC3)c(F)c2)cc1
InChIInChI=1S/C28H37FO/c1-3-5-7-9-22-10-12-23(13-11-22)25-16-19-27(28(29)21-25)24-14-17-26(18-15-24)30-20-8-6-4-2/h3,5,10-13,16,19,21,24,26H,4,6-9,14-15,17-18,20H2,1-2H3/b5-3+
InChIKeyPEAFIDKVBHHMSS-HWKANZROSA-N
MW408.60 g/mol
LogP8.23
Rot. Bonds10

About 2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]-1-(4-pentoxycyclohexyl)benzene

2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]-1-(4-pentoxycyclohexyl)benzene (PubChem CID 139749316) has the molecular formula C28H37FO and a molecular weight of 408.60 g/mol. Its IUPAC name is 2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]-1-(4-pentoxycyclohexyl)benzene.

Molecular Properties

Compound Name2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]-1-(4-pentoxycyclohexyl)benzene
PubChem CID139749316
Molecular FormulaC28H37FO
Molecular Weight408.60 g/mol
Exact Mass408.28
IUPAC Name2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]-1-(4-pentoxycyclohexyl)benzene
SMILESC/C=C/CCc1ccc(-c2ccc(C3CCC(OCCCCC)CC3)c(F)c2)cc1
InChIInChI=1S/C28H37FO/c1-3-5-7-9-22-10-12-23(13-11-22)25-16-19-27(28(29)21-25)24-14-17-26(18-15-24)30-20-8-6-4-2/h3,5,10-13,16,19,21,24,26H,4,6-9,14-15,17-18,20H2,1-2H3/b5-3+
InChIKeyPEAFIDKVBHHMSS-HWKANZROSA-N
XLogP8.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.60
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(4-but-3-enylphenyl)-2-fluoro-1-(4-pentoxycyclohexyl)benzene
CID 139749280
2-ethoxy-6-[2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869719
2,3-difluoro-1-[4-[3-fluoro-4-(4-pent-3-enylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene
CID 77343540
2,3-difluoro-1-[4-[3-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4-pent-3-enylbenzene
CID 77343545
2-[(E)-but-2-enoxy]-5-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]oxane
CID 67733779
2,3-difluoro-1-(4-methoxycyclohexyl)-4-[4-[(E)-pent-3-enyl]phenyl]benzene
CID 139749423
4-but-3-enyl-1-[4-(4-ethoxycyclohexyl)-3-fluorophenyl]-2-fluorobenzene
CID 139749265
4-(4-but-3-enylphenyl)-1-(4-ethylcyclohexyl)-2-fluorobenzene
CID 139749384
5-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane
CID 67736766
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-octoxybenzene
CID 67730257
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
CID 67737931
2-fluoro-1-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]-4-(4-propoxycyclohexyl)benzene
CID 139749323

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]-1-(4-pentoxycyclohexyl)benzene?
The IUPAC name of 2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]-1-(4-pentoxycyclohexyl)benzene (CID 139749316) is 2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]-1-(4-pentoxycyclohexyl)benzene.
What is the SMILES notation for 2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]-1-(4-pentoxycyclohexyl)benzene?
The canonical SMILES for 2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]-1-(4-pentoxycyclohexyl)benzene is C/C=C/CCc1ccc(-c2ccc(C3CCC(OCCCCC)CC3)c(F)c2)cc1.
What is the InChIKey of 2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]-1-(4-pentoxycyclohexyl)benzene?
The InChIKey is PEAFIDKVBHHMSS-HWKANZROSA-N. The full InChI is InChI=1S/C28H37FO/c1-3-5-7-9-22-10-12-23(13-11-22)25-16-19-27(28(29)21-25)24-14-17-26(18-15-24)30-20-8-6-4-2/h3,5,10-13,16,19,21,24,26H,4,6-9,14-15,17-18,20H2,1-2H3/b5-3+.
What are the key properties of 2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]-1-(4-pentoxycyclohexyl)benzene?
2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]-1-(4-pentoxycyclohexyl)benzene has a molecular weight of 408.60 g/mol, XLogP of 8.23, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]-1-(4-pentoxycyclohexyl)benzene is sourced from PubChem (CID 139749316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).