[5,5,5-trifluoro-2-[4-[(4-oxo-2,3-dihydrobenzo[g]chromen-2-yl)oxy]phenyl]pentan-2-yl] 2-methylprop-2-enoate

C28H25F3O5 — CID 90369506

IUPAC[5,5,5-trifluoro-2-[4-[(4-oxo-2,3-dihydrobenzo[g]chromen-2-yl)oxy]phenyl]pentan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(CCC(F)(F)F)c1ccc(OC2CC(=O)c3cc4ccccc4cc3O2)cc1
InChIInChI=1S/C28H25F3O5/c1-17(2)26(33)36-27(3,12-13-28(29,30)31)20-8-10-21(11-9-20)34-25-16-23(32)22-14-18-6-4-5-7-19(18)15-24(22)35-25/h4-11,14-15,25H,1,12-13,16H2,2-3H3
InChIKeyCDLHHFADGWJDLJ-UHFFFAOYSA-N
MW498.50 g/mol
LogP6.89
Rot. Bonds7

About [5,5,5-trifluoro-2-[4-[(4-oxo-2,3-dihydrobenzo[g]chromen-2-yl)oxy]phenyl]pentan-2-yl] 2-methylprop-2-enoate

[5,5,5-trifluoro-2-[4-[(4-oxo-2,3-dihydrobenzo[g]chromen-2-yl)oxy]phenyl]pentan-2-yl] 2-methylprop-2-enoate (PubChem CID 90369506) has the molecular formula C28H25F3O5 and a molecular weight of 498.50 g/mol. Its IUPAC name is [5,5,5-trifluoro-2-[4-[(4-oxo-2,3-dihydrobenzo[g]chromen-2-yl)oxy]phenyl]pentan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5,5,5-trifluoro-2-[4-[(4-oxo-2,3-dihydrobenzo[g]chromen-2-yl)oxy]phenyl]pentan-2-yl] 2-methylprop-2-enoate
PubChem CID90369506
Molecular FormulaC28H25F3O5
Molecular Weight498.50 g/mol
Exact Mass498.17
IUPAC Name[5,5,5-trifluoro-2-[4-[(4-oxo-2,3-dihydrobenzo[g]chromen-2-yl)oxy]phenyl]pentan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(CCC(F)(F)F)c1ccc(OC2CC(=O)c3cc4ccccc4cc3O2)cc1
InChIInChI=1S/C28H25F3O5/c1-17(2)26(33)36-27(3,12-13-28(29,30)31)20-8-10-21(11-9-20)34-25-16-23(32)22-14-18-6-4-5-7-19(18)15-24(22)35-25/h4-11,14-15,25H,1,12-13,16H2,2-3H3
InChIKeyCDLHHFADGWJDLJ-UHFFFAOYSA-N
XLogP6.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.50
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5,5,5-trifluoro-2-[4-[(4-oxo-2,3-dihydrobenzo[g]chromen-2-yl)oxy]phenyl]pentan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [5,5,5-trifluoro-2-[4-[(4-oxo-2,3-dihydrobenzo[g]chromen-2-yl)oxy]phenyl]pentan-2-yl] 2-methylprop-2-enoate (CID 90369506) is [5,5,5-trifluoro-2-[4-[(4-oxo-2,3-dihydrobenzo[g]chromen-2-yl)oxy]phenyl]pentan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [5,5,5-trifluoro-2-[4-[(4-oxo-2,3-dihydrobenzo[g]chromen-2-yl)oxy]phenyl]pentan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [5,5,5-trifluoro-2-[4-[(4-oxo-2,3-dihydrobenzo[g]chromen-2-yl)oxy]phenyl]pentan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(CCC(F)(F)F)c1ccc(OC2CC(=O)c3cc4ccccc4cc3O2)cc1.
What is the InChIKey of [5,5,5-trifluoro-2-[4-[(4-oxo-2,3-dihydrobenzo[g]chromen-2-yl)oxy]phenyl]pentan-2-yl] 2-methylprop-2-enoate?
The InChIKey is CDLHHFADGWJDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3O5/c1-17(2)26(33)36-27(3,12-13-28(29,30)31)20-8-10-21(11-9-20)34-25-16-23(32)22-14-18-6-4-5-7-19(18)15-24(22)35-25/h4-11,14-15,25H,1,12-13,16H2,2-3H3.
What are the key properties of [5,5,5-trifluoro-2-[4-[(4-oxo-2,3-dihydrobenzo[g]chromen-2-yl)oxy]phenyl]pentan-2-yl] 2-methylprop-2-enoate?
[5,5,5-trifluoro-2-[4-[(4-oxo-2,3-dihydrobenzo[g]chromen-2-yl)oxy]phenyl]pentan-2-yl] 2-methylprop-2-enoate has a molecular weight of 498.50 g/mol, XLogP of 6.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5,5-trifluoro-2-[4-[(4-oxo-2,3-dihydrobenzo[g]chromen-2-yl)oxy]phenyl]pentan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 90369506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).