4-butoxy-1-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]ethyl]-2-fluorobenzene

C30H36F2O2 — CID 19008316

IUPAC4-butoxy-1-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]ethyl]-2-fluorobenzene
SMILESCCCCOc1ccc(CCc2ccc(CCc3ccc(OCCCC)cc3F)cc2)c(F)c1
InChIInChI=1S/C30H36F2O2/c1-3-5-19-33-27-17-15-25(29(31)21-27)13-11-23-7-9-24(10-8-23)12-14-26-16-18-28(22-30(26)32)34-20-6-4-2/h7-10,15-18,21-22H,3-6,11-14,19-20H2,1-2H3
InChIKeyRWQSUHYMJSZVTN-UHFFFAOYSA-N
MW466.61 g/mol
LogP7.89
Rot. Bonds14

About 4-butoxy-1-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]ethyl]-2-fluorobenzene

4-butoxy-1-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]ethyl]-2-fluorobenzene (PubChem CID 19008316) has the molecular formula C30H36F2O2 and a molecular weight of 466.61 g/mol. Its IUPAC name is 4-butoxy-1-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]ethyl]-2-fluorobenzene.

Molecular Properties

Compound Name4-butoxy-1-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]ethyl]-2-fluorobenzene
PubChem CID19008316
Molecular FormulaC30H36F2O2
Molecular Weight466.61 g/mol
Exact Mass466.27
IUPAC Name4-butoxy-1-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]ethyl]-2-fluorobenzene
SMILESCCCCOc1ccc(CCc2ccc(CCc3ccc(OCCCC)cc3F)cc2)c(F)c1
InChIInChI=1S/C30H36F2O2/c1-3-5-19-33-27-17-15-25(29(31)21-27)13-11-23-7-9-24(10-8-23)12-14-26-16-18-28(22-30(26)32)34-20-6-4-2/h7-10,15-18,21-22H,3-6,11-14,19-20H2,1-2H3
InChIKeyRWQSUHYMJSZVTN-UHFFFAOYSA-N
XLogP7.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.61
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(4-butoxy-2-fluorophenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene
CID 139875658
1-fluoro-6-[2-(2-fluoro-4-pentoxyphenyl)ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139871545
6-[4-[2-(4-bromophenyl)ethyl]-3-fluorophenoxy]-N-methylhexan-1-amine
CID 138741074
2-[2-(3,4-difluorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]naphthalene
CID 139874389
6-[2-(4-butoxyphenyl)ethyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139871473
6-[2-(4-butoxyphenyl)ethyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene
CID 139873179
1-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]-2,3-difluoro-4-(4-propoxycyclohexyl)benzene
CID 89430400
2-fluoro-4-(methoxymethoxy)-1-pentylbenzene
CID 58719021
1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalene
CID 139871852
6-[2-(4-butoxyphenyl)ethyl]-2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoronaphthalene
CID 139871856
2-fluoro-4-hexoxy-1-methylbenzene
CID 58718900
4-[(4-butylphenoxy)methyl]-3-fluoroaniline
CID 115492298

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-1-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]ethyl]-2-fluorobenzene?
The IUPAC name of 4-butoxy-1-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]ethyl]-2-fluorobenzene (CID 19008316) is 4-butoxy-1-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]ethyl]-2-fluorobenzene.
What is the SMILES notation for 4-butoxy-1-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]ethyl]-2-fluorobenzene?
The canonical SMILES for 4-butoxy-1-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]ethyl]-2-fluorobenzene is CCCCOc1ccc(CCc2ccc(CCc3ccc(OCCCC)cc3F)cc2)c(F)c1.
What is the InChIKey of 4-butoxy-1-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]ethyl]-2-fluorobenzene?
The InChIKey is RWQSUHYMJSZVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2O2/c1-3-5-19-33-27-17-15-25(29(31)21-27)13-11-23-7-9-24(10-8-23)12-14-26-16-18-28(22-30(26)32)34-20-6-4-2/h7-10,15-18,21-22H,3-6,11-14,19-20H2,1-2H3.
What are the key properties of 4-butoxy-1-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]ethyl]-2-fluorobenzene?
4-butoxy-1-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]ethyl]-2-fluorobenzene has a molecular weight of 466.61 g/mol, XLogP of 7.89, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-1-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]ethyl]-2-fluorobenzene is sourced from PubChem (CID 19008316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).