2-benzyl-4-[4-ethyl-4-(4-methoxyphenyl)hex-5-ynyl]-1-fluorobenzene

C28H29FO — CID 88645524

IUPAC2-benzyl-4-[4-ethyl-4-(4-methoxyphenyl)hex-5-ynyl]-1-fluorobenzene
SMILESC#CC(CC)(CCCc1ccc(F)c(Cc2ccccc2)c1)c1ccc(OC)cc1
InChIInChI=1S/C28H29FO/c1-4-28(5-2,25-14-16-26(30-3)17-15-25)19-9-12-23-13-18-27(29)24(21-23)20-22-10-7-6-8-11-22/h1,6-8,10-11,13-18,21H,5,9,12,19-20H2,2-3H3
InChIKeyNELFQOKXTPVVMH-UHFFFAOYSA-N
MW400.54 g/mol
LogP6.73
Rot. Bonds9

About 2-benzyl-4-[4-ethyl-4-(4-methoxyphenyl)hex-5-ynyl]-1-fluorobenzene

2-benzyl-4-[4-ethyl-4-(4-methoxyphenyl)hex-5-ynyl]-1-fluorobenzene (PubChem CID 88645524) has the molecular formula C28H29FO and a molecular weight of 400.54 g/mol. Its IUPAC name is 2-benzyl-4-[4-ethyl-4-(4-methoxyphenyl)hex-5-ynyl]-1-fluorobenzene.

Molecular Properties

Compound Name2-benzyl-4-[4-ethyl-4-(4-methoxyphenyl)hex-5-ynyl]-1-fluorobenzene
PubChem CID88645524
Molecular FormulaC28H29FO
Molecular Weight400.54 g/mol
Exact Mass400.22
IUPAC Name2-benzyl-4-[4-ethyl-4-(4-methoxyphenyl)hex-5-ynyl]-1-fluorobenzene
SMILESC#CC(CC)(CCCc1ccc(F)c(Cc2ccccc2)c1)c1ccc(OC)cc1
InChIInChI=1S/C28H29FO/c1-4-28(5-2,25-14-16-26(30-3)17-15-25)19-9-12-23-13-18-27(29)24(21-23)20-22-10-7-6-8-11-22/h1,6-8,10-11,13-18,21H,5,9,12,19-20H2,2-3H3
InChIKeyNELFQOKXTPVVMH-UHFFFAOYSA-N
XLogP6.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.54
LogP ≤ 56.73
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

4-[4-[4-(difluoromethoxy)phenyl]-4-ethylhex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 88645525
4-[4-ethyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 88645906
5-[4-ethyl-4-(4-fluorophenyl)hex-5-ynyl]-2-fluoro-N-phenylaniline
CID 88645937
2-[(4-chlorophenyl)methyl]-1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]benzene
CID 88646017
1-fluoro-2-[(4-methoxyphenyl)methyl]benzene
CID 57312860
4-[4-(4-ethoxyphenyl)-4-propan-2-ylhex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 88646070
1-benzyl-3-[4-(4-ethoxyphenyl)-4-methylhex-5-ynyl]benzene
CID 88645976
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
4-butyl-2-[(4-methoxyphenyl)methyl]phenol
CID 174629007
2-benzyl-4-[(3-benzyl-4-fluorophenyl)methoxymethyl]-1-fluorobenzene
CID 57234743
1-ethoxy-4-[6-[3-(4-methoxyphenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene
CID 88645587
2-fluoro-5-[4-methyl-4-(4-propoxyphenyl)hex-5-ynyl]-N-phenylaniline
CID 88645744

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[4-ethyl-4-(4-methoxyphenyl)hex-5-ynyl]-1-fluorobenzene?
The IUPAC name of 2-benzyl-4-[4-ethyl-4-(4-methoxyphenyl)hex-5-ynyl]-1-fluorobenzene (CID 88645524) is 2-benzyl-4-[4-ethyl-4-(4-methoxyphenyl)hex-5-ynyl]-1-fluorobenzene.
What is the SMILES notation for 2-benzyl-4-[4-ethyl-4-(4-methoxyphenyl)hex-5-ynyl]-1-fluorobenzene?
The canonical SMILES for 2-benzyl-4-[4-ethyl-4-(4-methoxyphenyl)hex-5-ynyl]-1-fluorobenzene is C#CC(CC)(CCCc1ccc(F)c(Cc2ccccc2)c1)c1ccc(OC)cc1.
What is the InChIKey of 2-benzyl-4-[4-ethyl-4-(4-methoxyphenyl)hex-5-ynyl]-1-fluorobenzene?
The InChIKey is NELFQOKXTPVVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FO/c1-4-28(5-2,25-14-16-26(30-3)17-15-25)19-9-12-23-13-18-27(29)24(21-23)20-22-10-7-6-8-11-22/h1,6-8,10-11,13-18,21H,5,9,12,19-20H2,2-3H3.
What are the key properties of 2-benzyl-4-[4-ethyl-4-(4-methoxyphenyl)hex-5-ynyl]-1-fluorobenzene?
2-benzyl-4-[4-ethyl-4-(4-methoxyphenyl)hex-5-ynyl]-1-fluorobenzene has a molecular weight of 400.54 g/mol, XLogP of 6.73, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[4-ethyl-4-(4-methoxyphenyl)hex-5-ynyl]-1-fluorobenzene is sourced from PubChem (CID 88645524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).