7-[4-(7-ethenoxy-4,4-difluoroheptoxy)-7-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxyheptoxy]-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one

C58H64F8O8 — CID 153454796

IUPAC7-[4-(7-ethenoxy-4,4-difluoroheptoxy)-7-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxyheptoxy]-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one
SMILESC=COCCCC(F)(F)CCCOC(CCCOc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)c(=O)oc2c1)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)c(=O)oc2c1
InChIInChI=1S/C58H64F8O8/c1-4-7-9-15-39-19-25-46(50(33-39)57(61,62)63)48-35-41-21-23-44(37-52(41)73-54(48)67)71-30-11-17-43(70-32-14-28-56(59,60)27-13-29-69-6-3)18-12-31-72-45-24-22-42-36-49(55(68)74-53(42)38-45)47-26-20-40(16-10-8-5-2)34-51(47)58(64,65)66/h6,19-26,33-38,43H,3-5,7-18,27-32H2,1-2H3
InChIKeyYEBOEGSLVGPPAW-UHFFFAOYSA-N
MW1041.13 g/mol
LogP16.50
Rot. Bonds30

About 7-[4-(7-ethenoxy-4,4-difluoroheptoxy)-7-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxyheptoxy]-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one

7-[4-(7-ethenoxy-4,4-difluoroheptoxy)-7-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxyheptoxy]-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one (PubChem CID 153454796) has the molecular formula C58H64F8O8 and a molecular weight of 1041.13 g/mol. Its IUPAC name is 7-[4-(7-ethenoxy-4,4-difluoroheptoxy)-7-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxyheptoxy]-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one.

Molecular Properties

Compound Name7-[4-(7-ethenoxy-4,4-difluoroheptoxy)-7-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxyheptoxy]-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one
PubChem CID153454796
Molecular FormulaC58H64F8O8
Molecular Weight1041.13 g/mol
Exact Mass1040.45
IUPAC Name7-[4-(7-ethenoxy-4,4-difluoroheptoxy)-7-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxyheptoxy]-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one
SMILESC=COCCCC(F)(F)CCCOC(CCCOc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)c(=O)oc2c1)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)c(=O)oc2c1
InChIInChI=1S/C58H64F8O8/c1-4-7-9-15-39-19-25-46(50(33-39)57(61,62)63)48-35-41-21-23-44(37-52(41)73-54(48)67)71-30-11-17-43(70-32-14-28-56(59,60)27-13-29-69-6-3)18-12-31-72-45-24-22-42-36-49(55(68)74-53(42)38-45)47-26-20-40(16-10-8-5-2)34-51(47)58(64,65)66/h6,19-26,33-38,43H,3-5,7-18,27-32H2,1-2H3
InChIKeyYEBOEGSLVGPPAW-UHFFFAOYSA-N
XLogP16.50
TPSA97.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.13
LogP ≤ 516.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(7-ethenoxy-4,4-difluoroheptoxy)-7-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxyheptoxy]-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one?
The IUPAC name of 7-[4-(7-ethenoxy-4,4-difluoroheptoxy)-7-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxyheptoxy]-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one (CID 153454796) is 7-[4-(7-ethenoxy-4,4-difluoroheptoxy)-7-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxyheptoxy]-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one.
What is the SMILES notation for 7-[4-(7-ethenoxy-4,4-difluoroheptoxy)-7-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxyheptoxy]-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one?
The canonical SMILES for 7-[4-(7-ethenoxy-4,4-difluoroheptoxy)-7-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxyheptoxy]-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one is C=COCCCC(F)(F)CCCOC(CCCOc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)c(=O)oc2c1)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)c(=O)oc2c1.
What is the InChIKey of 7-[4-(7-ethenoxy-4,4-difluoroheptoxy)-7-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxyheptoxy]-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one?
The InChIKey is YEBOEGSLVGPPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H64F8O8/c1-4-7-9-15-39-19-25-46(50(33-39)57(61,62)63)48-35-41-21-23-44(37-52(41)73-54(48)67)71-30-11-17-43(70-32-14-28-56(59,60)27-13-29-69-6-3)18-12-31-72-45-24-22-42-36-49(55(68)74-53(42)38-45)47-26-20-40(16-10-8-5-2)34-51(47)58(64,65)66/h6,19-26,33-38,43H,3-5,7-18,27-32H2,1-2H3.
What are the key properties of 7-[4-(7-ethenoxy-4,4-difluoroheptoxy)-7-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxyheptoxy]-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one?
7-[4-(7-ethenoxy-4,4-difluoroheptoxy)-7-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxyheptoxy]-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one has a molecular weight of 1041.13 g/mol, XLogP of 16.50, 30 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(7-ethenoxy-4,4-difluoroheptoxy)-7-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxyheptoxy]-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one is sourced from PubChem (CID 153454796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).