7-[5-hydroxy-2,4,4,6,6,8-hexamethyl-8-[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxynonan-2-yl]oxy-3-[4-methyl-2-(trifluoromethoxy)phenyl]chromen-2-one

C49H50F6O9 — CID 155236244

IUPAC7-[5-hydroxy-2,4,4,6,6,8-hexamethyl-8-[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxynonan-2-yl]oxy-3-[4-methyl-2-(trifluoromethoxy)phenyl]chromen-2-one
SMILESCc1ccc(-c2cc3ccc(OC(C)(C)CC(C)(C)C(O)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/C49H50F6O9/c1-27-11-17-33(39(19-27)63-48(50,51)52)35-21-29-13-15-31(23-37(29)59-41(35)56)61-46(7,8)25-44(3,4)43(58)45(5,6)26-47(9,10)62-32-16-14-30-22-36(42(57)60-38(30)24-32)34-18-12-28(2)20-40(34)64-49(53,54)55/h11-24,43,58H,25-26H2,1-10H3
InChIKeyPZYRUXQURBZGQE-UHFFFAOYSA-N
MW896.92 g/mol
LogP12.86
Rot. Bonds14

About 7-[5-hydroxy-2,4,4,6,6,8-hexamethyl-8-[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxynonan-2-yl]oxy-3-[4-methyl-2-(trifluoromethoxy)phenyl]chromen-2-one

7-[5-hydroxy-2,4,4,6,6,8-hexamethyl-8-[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxynonan-2-yl]oxy-3-[4-methyl-2-(trifluoromethoxy)phenyl]chromen-2-one (PubChem CID 155236244) has the molecular formula C49H50F6O9 and a molecular weight of 896.92 g/mol. Its IUPAC name is 7-[5-hydroxy-2,4,4,6,6,8-hexamethyl-8-[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxynonan-2-yl]oxy-3-[4-methyl-2-(trifluoromethoxy)phenyl]chromen-2-one.

Molecular Properties

Compound Name7-[5-hydroxy-2,4,4,6,6,8-hexamethyl-8-[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxynonan-2-yl]oxy-3-[4-methyl-2-(trifluoromethoxy)phenyl]chromen-2-one
PubChem CID155236244
Molecular FormulaC49H50F6O9
Molecular Weight896.92 g/mol
Exact Mass896.34
IUPAC Name7-[5-hydroxy-2,4,4,6,6,8-hexamethyl-8-[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxynonan-2-yl]oxy-3-[4-methyl-2-(trifluoromethoxy)phenyl]chromen-2-one
SMILESCc1ccc(-c2cc3ccc(OC(C)(C)CC(C)(C)C(O)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/C49H50F6O9/c1-27-11-17-33(39(19-27)63-48(50,51)52)35-21-29-13-15-31(23-37(29)59-41(35)56)61-46(7,8)25-44(3,4)43(58)45(5,6)26-47(9,10)62-32-16-14-30-22-36(42(57)60-38(30)24-32)34-18-12-28(2)20-40(34)64-49(53,54)55/h11-24,43,58H,25-26H2,1-10H3
InChIKeyPZYRUXQURBZGQE-UHFFFAOYSA-N
XLogP12.86
TPSA117.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.92
LogP ≤ 512.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-[5-hydroxy-2,4,4,6,6,8-hexamethyl-8-[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxynonan-2-yl]oxy-3-[4-methyl-2-(trifluoromethoxy)phenyl]chromen-2-one with MolForge

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Related Compounds

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
[3-[1,3-bis[[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxy]propan-2-yloxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate
CID 146412062
[4,4,4-trifluoro-2-[[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl]-2-methylbutyl] prop-2-enoate
CID 153306074
3-[4-ethyl-2-(trifluoromethoxy)phenyl]-7-hydroxychromen-2-one
CID 138735929
[3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxy-2-methylpropyl] prop-2-enoate
CID 170017631
[3,3,3-trifluoro-2-[[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl]propyl] 2-methylprop-2-enoate
CID 155262358
[3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
CID 155262743
7-(6-triethoxysilylhexoxy)-3-[2-(trifluoromethoxy)phenyl]chromen-2-one
CID 153305937
[3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate
CID 153306152
[4-[3-(2,4-diethylphenyl)-2-oxochromen-7-yl]oxy-2,4-dimethylpentan-2-yl] 2-tert-butyl-4,4-dimethylpentanoate
CID 126606440
[2,4-dimethyl-4-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxy]pentan-2-yl] 2-methylprop-2-enoate
CID 166777161
[3,3,3-trifluoro-2-[[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxymethyl]-2-methylpropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
CID 154029973

Frequently Asked Questions

What is the IUPAC name of 7-[5-hydroxy-2,4,4,6,6,8-hexamethyl-8-[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxynonan-2-yl]oxy-3-[4-methyl-2-(trifluoromethoxy)phenyl]chromen-2-one?
The IUPAC name of 7-[5-hydroxy-2,4,4,6,6,8-hexamethyl-8-[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxynonan-2-yl]oxy-3-[4-methyl-2-(trifluoromethoxy)phenyl]chromen-2-one (CID 155236244) is 7-[5-hydroxy-2,4,4,6,6,8-hexamethyl-8-[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxynonan-2-yl]oxy-3-[4-methyl-2-(trifluoromethoxy)phenyl]chromen-2-one.
What is the SMILES notation for 7-[5-hydroxy-2,4,4,6,6,8-hexamethyl-8-[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxynonan-2-yl]oxy-3-[4-methyl-2-(trifluoromethoxy)phenyl]chromen-2-one?
The canonical SMILES for 7-[5-hydroxy-2,4,4,6,6,8-hexamethyl-8-[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxynonan-2-yl]oxy-3-[4-methyl-2-(trifluoromethoxy)phenyl]chromen-2-one is Cc1ccc(-c2cc3ccc(OC(C)(C)CC(C)(C)C(O)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 7-[5-hydroxy-2,4,4,6,6,8-hexamethyl-8-[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxynonan-2-yl]oxy-3-[4-methyl-2-(trifluoromethoxy)phenyl]chromen-2-one?
The InChIKey is PZYRUXQURBZGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50F6O9/c1-27-11-17-33(39(19-27)63-48(50,51)52)35-21-29-13-15-31(23-37(29)59-41(35)56)61-46(7,8)25-44(3,4)43(58)45(5,6)26-47(9,10)62-32-16-14-30-22-36(42(57)60-38(30)24-32)34-18-12-28(2)20-40(34)64-49(53,54)55/h11-24,43,58H,25-26H2,1-10H3.
What are the key properties of 7-[5-hydroxy-2,4,4,6,6,8-hexamethyl-8-[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxynonan-2-yl]oxy-3-[4-methyl-2-(trifluoromethoxy)phenyl]chromen-2-one?
7-[5-hydroxy-2,4,4,6,6,8-hexamethyl-8-[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxynonan-2-yl]oxy-3-[4-methyl-2-(trifluoromethoxy)phenyl]chromen-2-one has a molecular weight of 896.92 g/mol, XLogP of 12.86, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-hydroxy-2,4,4,6,6,8-hexamethyl-8-[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxynonan-2-yl]oxy-3-[4-methyl-2-(trifluoromethoxy)phenyl]chromen-2-one is sourced from PubChem (CID 155236244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).