4-[4-ethyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-1-fluoro-2-phenoxybenzene

C29H29FO2 — CID 88645906

IUPAC4-[4-ethyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-1-fluoro-2-phenoxybenzene
SMILESC#CC(CC)(CCCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(OCC=C)cc1
InChIInChI=1S/C29H29FO2/c1-4-21-31-25-17-15-24(16-18-25)29(5-2,6-3)20-10-11-23-14-19-27(30)28(22-23)32-26-12-8-7-9-13-26/h2,4,7-9,12-19,22H,1,6,10-11,20-21H2,3H3
InChIKeyQZCPETBCTOSBKW-UHFFFAOYSA-N
MW428.55 g/mol
LogP7.49
Rot. Bonds11

About 4-[4-ethyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-1-fluoro-2-phenoxybenzene

4-[4-ethyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-1-fluoro-2-phenoxybenzene (PubChem CID 88645906) has the molecular formula C29H29FO2 and a molecular weight of 428.55 g/mol. Its IUPAC name is 4-[4-ethyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-1-fluoro-2-phenoxybenzene.

Molecular Properties

Compound Name4-[4-ethyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-1-fluoro-2-phenoxybenzene
PubChem CID88645906
Molecular FormulaC29H29FO2
Molecular Weight428.55 g/mol
Exact Mass428.22
IUPAC Name4-[4-ethyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-1-fluoro-2-phenoxybenzene
SMILESC#CC(CC)(CCCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(OCC=C)cc1
InChIInChI=1S/C29H29FO2/c1-4-21-31-25-17-15-24(16-18-25)29(5-2,6-3)20-10-11-23-14-19-27(30)28(22-23)32-26-12-8-7-9-13-26/h2,4,7-9,12-19,22H,1,6,10-11,20-21H2,3H3
InChIKeyQZCPETBCTOSBKW-UHFFFAOYSA-N
XLogP7.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.55
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-2-phenoxybenzene
CID 14279526
4-[4-[4-(difluoromethoxy)phenyl]-4-ethylhex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 88645525
4-[4-(4-ethoxyphenyl)-4-propan-2-ylhex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 88646070
4-[4-[4-(difluoromethoxy)phenyl]-4-ethylhex-5-enyl]-1-fluoro-2-phenoxybenzene;4-[4-[4-(difluoromethoxy)phenyl]-4-methylhex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 160807979
2-benzyl-4-[4-ethyl-4-(4-methoxyphenyl)hex-5-ynyl]-1-fluorobenzene
CID 88645524
1-fluoro-2-phenoxy-4-[4-(4-prop-2-enoxyphenyl)hex-5-enyl]benzene
CID 139633611
1,2-diethoxy-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-en-3-yl]benzene
CID 70412699
1-chloro-2-fluoro-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-en-3-yl]benzene
CID 70414183
2-[(4-chlorophenyl)methyl]-1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]benzene
CID 88646017
1,2-dibromo-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene
CID 21269868
4-(8,8-dichloro-4,4-dimethylocta-5,7-dienyl)-1-fluoro-2-phenoxybenzene
CID 139608574
5-[4-ethyl-4-(4-fluorophenyl)hex-5-ynyl]-2-fluoro-N-phenylaniline
CID 88645937

Frequently Asked Questions

What is the IUPAC name of 4-[4-ethyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-1-fluoro-2-phenoxybenzene?
The IUPAC name of 4-[4-ethyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-1-fluoro-2-phenoxybenzene (CID 88645906) is 4-[4-ethyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-1-fluoro-2-phenoxybenzene.
What is the SMILES notation for 4-[4-ethyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-1-fluoro-2-phenoxybenzene?
The canonical SMILES for 4-[4-ethyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-1-fluoro-2-phenoxybenzene is C#CC(CC)(CCCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(OCC=C)cc1.
What is the InChIKey of 4-[4-ethyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-1-fluoro-2-phenoxybenzene?
The InChIKey is QZCPETBCTOSBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FO2/c1-4-21-31-25-17-15-24(16-18-25)29(5-2,6-3)20-10-11-23-14-19-27(30)28(22-23)32-26-12-8-7-9-13-26/h2,4,7-9,12-19,22H,1,6,10-11,20-21H2,3H3.
What are the key properties of 4-[4-ethyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-1-fluoro-2-phenoxybenzene?
4-[4-ethyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-1-fluoro-2-phenoxybenzene has a molecular weight of 428.55 g/mol, XLogP of 7.49, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-1-fluoro-2-phenoxybenzene is sourced from PubChem (CID 88645906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).