3-[4-methyl-2-(trifluoromethoxy)phenyl]-7-[2,4,4,6,6-pentamethyl-7-[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxyphosphanyl-5-[3,3,3-trifluoro-2-(2,2,5,5-tetramethylhexan-3-yloxymethyl)propoxy]heptan-2-yl]oxychromen-2-one

C60H70F9O10P — CID 155236305

IUPAC3-[4-methyl-2-(trifluoromethoxy)phenyl]-7-[2,4,4,6,6-pentamethyl-7-[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxyphosphanyl-5-[3,3,3-trifluoro-2-(2,2,5,5-tetramethylhexan-3-yloxymethyl)propoxy]heptan-2-yl]oxychromen-2-one
SMILESCc1ccc(-c2cc3ccc(OPCC(C)(C)C(OCC(COC(CC(C)(C)C)C(C)(C)C)C(F)(F)F)C(C)(C)CC(C)(C)Oc4ccc5cc(-c6ccc(C)cc6OC(F)(F)F)c(=O)oc5c4)cc3oc2=O)c(OC(F)(F)F)c1
InChIInChI=1S/C60H70F9O10P/c1-34-15-21-41(47(23-34)77-59(64,65)66)43-25-36-17-19-39(27-45(36)74-50(43)70)76-57(13,14)32-55(9,10)52(73-31-38(58(61,62)63)30-72-49(54(6,7)8)29-53(3,4)5)56(11,12)33-80-79-40-20-18-37-26-44(51(71)75-46(37)28-40)42-22-16-35(2)24-48(42)78-60(67,68)69/h15-28,38,49,52,80H,29-33H2,1-14H3
InChIKeyLASNTRRSEQPRHC-UHFFFAOYSA-N
MW1153.17 g/mol
LogP17.35
Rot. Bonds21

About 3-[4-methyl-2-(trifluoromethoxy)phenyl]-7-[2,4,4,6,6-pentamethyl-7-[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxyphosphanyl-5-[3,3,3-trifluoro-2-(2,2,5,5-tetramethylhexan-3-yloxymethyl)propoxy]heptan-2-yl]oxychromen-2-one

3-[4-methyl-2-(trifluoromethoxy)phenyl]-7-[2,4,4,6,6-pentamethyl-7-[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxyphosphanyl-5-[3,3,3-trifluoro-2-(2,2,5,5-tetramethylhexan-3-yloxymethyl)propoxy]heptan-2-yl]oxychromen-2-one (PubChem CID 155236305) has the molecular formula C60H70F9O10P and a molecular weight of 1153.17 g/mol. Its IUPAC name is 3-[4-methyl-2-(trifluoromethoxy)phenyl]-7-[2,4,4,6,6-pentamethyl-7-[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxyphosphanyl-5-[3,3,3-trifluoro-2-(2,2,5,5-tetramethylhexan-3-yloxymethyl)propoxy]heptan-2-yl]oxychromen-2-one.

Molecular Properties

Compound Name3-[4-methyl-2-(trifluoromethoxy)phenyl]-7-[2,4,4,6,6-pentamethyl-7-[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxyphosphanyl-5-[3,3,3-trifluoro-2-(2,2,5,5-tetramethylhexan-3-yloxymethyl)propoxy]heptan-2-yl]oxychromen-2-one
PubChem CID155236305
Molecular FormulaC60H70F9O10P
Molecular Weight1153.17 g/mol
Exact Mass1152.46
IUPAC Name3-[4-methyl-2-(trifluoromethoxy)phenyl]-7-[2,4,4,6,6-pentamethyl-7-[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxyphosphanyl-5-[3,3,3-trifluoro-2-(2,2,5,5-tetramethylhexan-3-yloxymethyl)propoxy]heptan-2-yl]oxychromen-2-one
SMILESCc1ccc(-c2cc3ccc(OPCC(C)(C)C(OCC(COC(CC(C)(C)C)C(C)(C)C)C(F)(F)F)C(C)(C)CC(C)(C)Oc4ccc5cc(-c6ccc(C)cc6OC(F)(F)F)c(=O)oc5c4)cc3oc2=O)c(OC(F)(F)F)c1
InChIInChI=1S/C60H70F9O10P/c1-34-15-21-41(47(23-34)77-59(64,65)66)43-25-36-17-19-39(27-45(36)74-50(43)70)76-57(13,14)32-55(9,10)52(73-31-38(58(61,62)63)30-72-49(54(6,7)8)29-53(3,4)5)56(11,12)33-80-79-40-20-18-37-26-44(51(71)75-46(37)28-40)42-22-16-35(2)24-48(42)78-60(67,68)69/h15-28,38,49,52,80H,29-33H2,1-14H3
InChIKeyLASNTRRSEQPRHC-UHFFFAOYSA-N
XLogP17.35
TPSA115.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001153.17
LogP ≤ 517.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[4-methyl-2-(trifluoromethoxy)phenyl]-7-[2,4,4,6,6-pentamethyl-7-[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxyphosphanyl-5-[3,3,3-trifluoro-2-(2,2,5,5-tetramethylhexan-3-yloxymethyl)propoxy]heptan-2-yl]oxychromen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-2-(trifluoromethoxy)phenyl]-7-[2,4,4,6,6-pentamethyl-7-[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxyphosphanyl-5-[3,3,3-trifluoro-2-(2,2,5,5-tetramethylhexan-3-yloxymethyl)propoxy]heptan-2-yl]oxychromen-2-one?
The IUPAC name of 3-[4-methyl-2-(trifluoromethoxy)phenyl]-7-[2,4,4,6,6-pentamethyl-7-[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxyphosphanyl-5-[3,3,3-trifluoro-2-(2,2,5,5-tetramethylhexan-3-yloxymethyl)propoxy]heptan-2-yl]oxychromen-2-one (CID 155236305) is 3-[4-methyl-2-(trifluoromethoxy)phenyl]-7-[2,4,4,6,6-pentamethyl-7-[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxyphosphanyl-5-[3,3,3-trifluoro-2-(2,2,5,5-tetramethylhexan-3-yloxymethyl)propoxy]heptan-2-yl]oxychromen-2-one.
What is the SMILES notation for 3-[4-methyl-2-(trifluoromethoxy)phenyl]-7-[2,4,4,6,6-pentamethyl-7-[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxyphosphanyl-5-[3,3,3-trifluoro-2-(2,2,5,5-tetramethylhexan-3-yloxymethyl)propoxy]heptan-2-yl]oxychromen-2-one?
The canonical SMILES for 3-[4-methyl-2-(trifluoromethoxy)phenyl]-7-[2,4,4,6,6-pentamethyl-7-[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxyphosphanyl-5-[3,3,3-trifluoro-2-(2,2,5,5-tetramethylhexan-3-yloxymethyl)propoxy]heptan-2-yl]oxychromen-2-one is Cc1ccc(-c2cc3ccc(OPCC(C)(C)C(OCC(COC(CC(C)(C)C)C(C)(C)C)C(F)(F)F)C(C)(C)CC(C)(C)Oc4ccc5cc(-c6ccc(C)cc6OC(F)(F)F)c(=O)oc5c4)cc3oc2=O)c(OC(F)(F)F)c1.
What is the InChIKey of 3-[4-methyl-2-(trifluoromethoxy)phenyl]-7-[2,4,4,6,6-pentamethyl-7-[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxyphosphanyl-5-[3,3,3-trifluoro-2-(2,2,5,5-tetramethylhexan-3-yloxymethyl)propoxy]heptan-2-yl]oxychromen-2-one?
The InChIKey is LASNTRRSEQPRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H70F9O10P/c1-34-15-21-41(47(23-34)77-59(64,65)66)43-25-36-17-19-39(27-45(36)74-50(43)70)76-57(13,14)32-55(9,10)52(73-31-38(58(61,62)63)30-72-49(54(6,7)8)29-53(3,4)5)56(11,12)33-80-79-40-20-18-37-26-44(51(71)75-46(37)28-40)42-22-16-35(2)24-48(42)78-60(67,68)69/h15-28,38,49,52,80H,29-33H2,1-14H3.
What are the key properties of 3-[4-methyl-2-(trifluoromethoxy)phenyl]-7-[2,4,4,6,6-pentamethyl-7-[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxyphosphanyl-5-[3,3,3-trifluoro-2-(2,2,5,5-tetramethylhexan-3-yloxymethyl)propoxy]heptan-2-yl]oxychromen-2-one?
3-[4-methyl-2-(trifluoromethoxy)phenyl]-7-[2,4,4,6,6-pentamethyl-7-[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxyphosphanyl-5-[3,3,3-trifluoro-2-(2,2,5,5-tetramethylhexan-3-yloxymethyl)propoxy]heptan-2-yl]oxychromen-2-one has a molecular weight of 1153.17 g/mol, XLogP of 17.35, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-2-(trifluoromethoxy)phenyl]-7-[2,4,4,6,6-pentamethyl-7-[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxyphosphanyl-5-[3,3,3-trifluoro-2-(2,2,5,5-tetramethylhexan-3-yloxymethyl)propoxy]heptan-2-yl]oxychromen-2-one is sourced from PubChem (CID 155236305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).