3-[2-fluoro-4-[2-[4-[4-[2-[3-fluoro-4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]-2-methylphenyl]-3-methylphenyl]ethynyl]phenoxy]propyl prop-2-enoate

C42H36F2O6 — CID 171459675

IUPAC3-[2-fluoro-4-[2-[4-[4-[2-[3-fluoro-4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]-2-methylphenyl]-3-methylphenyl]ethynyl]phenoxy]propyl prop-2-enoate
SMILESC=CC(=O)OCCCOc1ccc(C#Cc2ccc(-c3ccc(C#Cc4ccc(OCCCOC(=O)C=C)c(F)c4)cc3C)c(C)c2)cc1F
InChIInChI=1S/C42H36F2O6/c1-5-41(45)49-23-7-21-47-39-19-15-33(27-37(39)43)11-9-31-13-17-35(29(3)25-31)36-18-14-32(26-30(36)4)10-12-34-16-20-40(38(44)28-34)48-22-8-24-50-42(46)6-2/h5-6,13-20,25-28H,1-2,7-8,21-24H2,3-4H3
InChIKeyHXDQBAPKZQNGBY-UHFFFAOYSA-N
MW674.74 g/mol
LogP8.04
Rot. Bonds13

About 3-[2-fluoro-4-[2-[4-[4-[2-[3-fluoro-4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]-2-methylphenyl]-3-methylphenyl]ethynyl]phenoxy]propyl prop-2-enoate

3-[2-fluoro-4-[2-[4-[4-[2-[3-fluoro-4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]-2-methylphenyl]-3-methylphenyl]ethynyl]phenoxy]propyl prop-2-enoate (PubChem CID 171459675) has the molecular formula C42H36F2O6 and a molecular weight of 674.74 g/mol. Its IUPAC name is 3-[2-fluoro-4-[2-[4-[4-[2-[3-fluoro-4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]-2-methylphenyl]-3-methylphenyl]ethynyl]phenoxy]propyl prop-2-enoate.

Molecular Properties

Compound Name3-[2-fluoro-4-[2-[4-[4-[2-[3-fluoro-4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]-2-methylphenyl]-3-methylphenyl]ethynyl]phenoxy]propyl prop-2-enoate
PubChem CID171459675
Molecular FormulaC42H36F2O6
Molecular Weight674.74 g/mol
Exact Mass674.25
IUPAC Name3-[2-fluoro-4-[2-[4-[4-[2-[3-fluoro-4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]-2-methylphenyl]-3-methylphenyl]ethynyl]phenoxy]propyl prop-2-enoate
SMILESC=CC(=O)OCCCOc1ccc(C#Cc2ccc(-c3ccc(C#Cc4ccc(OCCCOC(=O)C=C)c(F)c4)cc3C)c(C)c2)cc1F
InChIInChI=1S/C42H36F2O6/c1-5-41(45)49-23-7-21-47-39-19-15-33(27-37(39)43)11-9-31-13-17-35(29(3)25-31)36-18-14-32(26-30(36)4)10-12-34-16-20-40(38(44)28-34)48-22-8-24-50-42(46)6-2/h5-6,13-20,25-28H,1-2,7-8,21-24H2,3-4H3
InChIKeyHXDQBAPKZQNGBY-UHFFFAOYSA-N
XLogP8.04
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.74
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-[4-[2-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 134215117
4-[4-[[4-[2-[3-methyl-4-[2-methyl-4-[2-[4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]ethynyl]phenyl]phenyl]ethynyl]phenyl]iminomethyl]phenoxy]butyl prop-2-enoate
CID 171459654
ethenyl 7-[2-fluoro-4-[2-[4-[[[[4-[2-[3-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]phenyl]methyl-dimethylsilyl]oxy-dimethylsilyl]methyl]phenyl]ethynyl]phenoxy]heptanoate
CID 59030042
3-[3-methyl-4-(3-prop-2-enoyloxypropoxy)phenoxy]propyl prop-2-enoate
CID 67394118
6-[2-fluoro-4-[4-[6-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]naphthalen-2-yl]phenyl]phenoxy]hexyl 2-fluoroprop-2-enoate
CID 163946248
4-(3-fluoro-4-methylphenoxy)butyl prop-2-enoate
CID 59747405
1,4-bis[2-(4-hexoxyphenyl)ethynyl]-2-(trifluoromethyl)benzene;1,4-bis[2-(4-octoxyphenyl)ethynyl]-2-(trifluoromethyl)benzene;4-[4-[2-[3-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]butyl prop-2-enoate;4-[4-[2-[3-methyl-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]butyl prop-2-enoate
CID 158296764
[4-[2-(4-ethylphenyl)ethynyl]-2-methylphenyl] (3Z,5E)-2-methylidene-5-(3-prop-2-enoyloxypropoxy)hepta-3,5-dienoate
CID 134186879
4-[4-[2-[3-methyl-4-[[4-[2-[6-(4-prop-2-enoyloxybutylsulfanyl)naphthalen-2-yl]ethynyl]phenyl]methoxy]phenyl]ethynyl]phenyl]sulfanylbutyl prop-2-enoate
CID 167346090
3-(2,3-dimethylphenoxy)propyl prop-2-enoate
CID 151952529
[4-[2-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]phenyl]ethynyl]-2-methylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 139409102
6-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59459924

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[2-[4-[4-[2-[3-fluoro-4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]-2-methylphenyl]-3-methylphenyl]ethynyl]phenoxy]propyl prop-2-enoate?
The IUPAC name of 3-[2-fluoro-4-[2-[4-[4-[2-[3-fluoro-4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]-2-methylphenyl]-3-methylphenyl]ethynyl]phenoxy]propyl prop-2-enoate (CID 171459675) is 3-[2-fluoro-4-[2-[4-[4-[2-[3-fluoro-4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]-2-methylphenyl]-3-methylphenyl]ethynyl]phenoxy]propyl prop-2-enoate.
What is the SMILES notation for 3-[2-fluoro-4-[2-[4-[4-[2-[3-fluoro-4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]-2-methylphenyl]-3-methylphenyl]ethynyl]phenoxy]propyl prop-2-enoate?
The canonical SMILES for 3-[2-fluoro-4-[2-[4-[4-[2-[3-fluoro-4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]-2-methylphenyl]-3-methylphenyl]ethynyl]phenoxy]propyl prop-2-enoate is C=CC(=O)OCCCOc1ccc(C#Cc2ccc(-c3ccc(C#Cc4ccc(OCCCOC(=O)C=C)c(F)c4)cc3C)c(C)c2)cc1F.
What is the InChIKey of 3-[2-fluoro-4-[2-[4-[4-[2-[3-fluoro-4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]-2-methylphenyl]-3-methylphenyl]ethynyl]phenoxy]propyl prop-2-enoate?
The InChIKey is HXDQBAPKZQNGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36F2O6/c1-5-41(45)49-23-7-21-47-39-19-15-33(27-37(39)43)11-9-31-13-17-35(29(3)25-31)36-18-14-32(26-30(36)4)10-12-34-16-20-40(38(44)28-34)48-22-8-24-50-42(46)6-2/h5-6,13-20,25-28H,1-2,7-8,21-24H2,3-4H3.
What are the key properties of 3-[2-fluoro-4-[2-[4-[4-[2-[3-fluoro-4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]-2-methylphenyl]-3-methylphenyl]ethynyl]phenoxy]propyl prop-2-enoate?
3-[2-fluoro-4-[2-[4-[4-[2-[3-fluoro-4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]-2-methylphenyl]-3-methylphenyl]ethynyl]phenoxy]propyl prop-2-enoate has a molecular weight of 674.74 g/mol, XLogP of 8.04, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[2-[4-[4-[2-[3-fluoro-4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]-2-methylphenyl]-3-methylphenyl]ethynyl]phenoxy]propyl prop-2-enoate is sourced from PubChem (CID 171459675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).