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

C28H27FO2 — CID 14279526

IUPAC1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-2-phenoxybenzene
SMILESC#CC(C)(CCCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(OCC=C)cc1
InChIInChI=1S/C28H27FO2/c1-4-20-30-24-16-14-23(15-17-24)28(3,5-2)19-9-10-22-13-18-26(29)27(21-22)31-25-11-7-6-8-12-25/h2,4,6-8,11-18,21H,1,9-10,19-20H2,3H3
InChIKeySWLQEKRPTCJFEG-UHFFFAOYSA-N
MW414.52 g/mol
LogP7.10
Rot. Bonds10

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

1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-2-phenoxybenzene (PubChem CID 14279526) has the molecular formula C28H27FO2 and a molecular weight of 414.52 g/mol. Its IUPAC name is 1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-2-phenoxybenzene.

Molecular Properties

Compound Name1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-2-phenoxybenzene
PubChem CID14279526
Molecular FormulaC28H27FO2
Molecular Weight414.52 g/mol
Exact Mass414.20
IUPAC Name1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-2-phenoxybenzene
SMILESC#CC(C)(CCCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(OCC=C)cc1
InChIInChI=1S/C28H27FO2/c1-4-20-30-24-16-14-23(15-17-24)28(3,5-2)19-9-10-22-13-18-26(29)27(21-22)31-25-11-7-6-8-12-25/h2,4,6-8,11-18,21H,1,9-10,19-20H2,3H3
InChIKeySWLQEKRPTCJFEG-UHFFFAOYSA-N
XLogP7.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.52
LogP ≤ 57.10
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

4-[4-ethyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 88645906
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-[(4-chlorophenyl)methyl]-1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]benzene
CID 88646017
2-(4-bromophenoxy)-4-[4-(4-chlorophenyl)-4-methylhex-5-ynyl]-1-fluorobenzene
CID 88645439
1-[3-methyl-6-(3-phenylsulfanylphenyl)hex-1-yn-3-yl]-4-prop-2-enoxybenzene
CID 88646505
4-fluoro-2-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-6-phenoxypyridine
CID 88645033
4-[4-(4-ethoxyphenyl)-4-propan-2-ylhex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 88646070
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
4-[4-[4-(difluoromethoxy)phenyl]-4-ethylhex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 88645525
1-chloro-4-[6-[3-(4-fluorophenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene
CID 88645740

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-2-phenoxybenzene?
The IUPAC name of 1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-2-phenoxybenzene (CID 14279526) is 1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-2-phenoxybenzene.
What is the SMILES notation for 1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-2-phenoxybenzene?
The canonical SMILES for 1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-2-phenoxybenzene is C#CC(C)(CCCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(OCC=C)cc1.
What is the InChIKey of 1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-2-phenoxybenzene?
The InChIKey is SWLQEKRPTCJFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FO2/c1-4-20-30-24-16-14-23(15-17-24)28(3,5-2)19-9-10-22-13-18-26(29)27(21-22)31-25-11-7-6-8-12-25/h2,4,6-8,11-18,21H,1,9-10,19-20H2,3H3.
What are the key properties of 1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-2-phenoxybenzene?
1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-2-phenoxybenzene has a molecular weight of 414.52 g/mol, XLogP of 7.10, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-2-phenoxybenzene is sourced from PubChem (CID 14279526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).