[4-[1,3-bis[[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-6-yl]oxy]propan-2-yloxy]-2,4-dimethylpentan-2-yl] prop-2-enoate

C47H42F6O11 — CID 155236259

IUPAC[4-[1,3-bis[[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-6-yl]oxy]propan-2-yloxy]-2,4-dimethylpentan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C)(C)CC(C)(C)OC(COc1ccc2oc(=O)c(-c3ccc(C)cc3OC(F)(F)F)cc2c1)COc1ccc2oc(=O)c(-c3ccc(C)cc3OC(F)(F)F)cc2c1
InChIInChI=1S/C47H42F6O11/c1-8-41(54)64-45(6,7)25-44(4,5)61-32(23-57-30-11-15-37-28(19-30)21-35(42(55)59-37)33-13-9-26(2)17-39(33)62-46(48,49)50)24-58-31-12-16-38-29(20-31)22-36(43(56)60-38)34-14-10-27(3)18-40(34)63-47(51,52)53/h8-22,32H,1,23-25H2,2-7H3
InChIKeyWCWGBSMMHQOIFD-UHFFFAOYSA-N
MW896.83 g/mol
LogP11.17
Rot. Bonds16

About [4-[1,3-bis[[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-6-yl]oxy]propan-2-yloxy]-2,4-dimethylpentan-2-yl] prop-2-enoate

[4-[1,3-bis[[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-6-yl]oxy]propan-2-yloxy]-2,4-dimethylpentan-2-yl] prop-2-enoate (PubChem CID 155236259) has the molecular formula C47H42F6O11 and a molecular weight of 896.83 g/mol. Its IUPAC name is [4-[1,3-bis[[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-6-yl]oxy]propan-2-yloxy]-2,4-dimethylpentan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[4-[1,3-bis[[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-6-yl]oxy]propan-2-yloxy]-2,4-dimethylpentan-2-yl] prop-2-enoate
PubChem CID155236259
Molecular FormulaC47H42F6O11
Molecular Weight896.83 g/mol
Exact Mass896.26
IUPAC Name[4-[1,3-bis[[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-6-yl]oxy]propan-2-yloxy]-2,4-dimethylpentan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C)(C)CC(C)(C)OC(COc1ccc2oc(=O)c(-c3ccc(C)cc3OC(F)(F)F)cc2c1)COc1ccc2oc(=O)c(-c3ccc(C)cc3OC(F)(F)F)cc2c1
InChIInChI=1S/C47H42F6O11/c1-8-41(54)64-45(6,7)25-44(4,5)61-32(23-57-30-11-15-37-28(19-30)21-35(42(55)59-37)33-13-9-26(2)17-39(33)62-46(48,49)50)24-58-31-12-16-38-29(20-31)22-36(43(56)60-38)34-14-10-27(3)18-40(34)63-47(51,52)53/h8-22,32H,1,23-25H2,2-7H3
InChIKeyWCWGBSMMHQOIFD-UHFFFAOYSA-N
XLogP11.17
TPSA132.87 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.83
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[1,3-bis[[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-6-yl]oxy]propan-2-yloxy]-2,4-dimethylpentan-2-yl] prop-2-enoate?
The IUPAC name of [4-[1,3-bis[[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-6-yl]oxy]propan-2-yloxy]-2,4-dimethylpentan-2-yl] prop-2-enoate (CID 155236259) is [4-[1,3-bis[[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-6-yl]oxy]propan-2-yloxy]-2,4-dimethylpentan-2-yl] prop-2-enoate.
What is the SMILES notation for [4-[1,3-bis[[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-6-yl]oxy]propan-2-yloxy]-2,4-dimethylpentan-2-yl] prop-2-enoate?
The canonical SMILES for [4-[1,3-bis[[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-6-yl]oxy]propan-2-yloxy]-2,4-dimethylpentan-2-yl] prop-2-enoate is C=CC(=O)OC(C)(C)CC(C)(C)OC(COc1ccc2oc(=O)c(-c3ccc(C)cc3OC(F)(F)F)cc2c1)COc1ccc2oc(=O)c(-c3ccc(C)cc3OC(F)(F)F)cc2c1.
What is the InChIKey of [4-[1,3-bis[[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-6-yl]oxy]propan-2-yloxy]-2,4-dimethylpentan-2-yl] prop-2-enoate?
The InChIKey is WCWGBSMMHQOIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H42F6O11/c1-8-41(54)64-45(6,7)25-44(4,5)61-32(23-57-30-11-15-37-28(19-30)21-35(42(55)59-37)33-13-9-26(2)17-39(33)62-46(48,49)50)24-58-31-12-16-38-29(20-31)22-36(43(56)60-38)34-14-10-27(3)18-40(34)63-47(51,52)53/h8-22,32H,1,23-25H2,2-7H3.
What are the key properties of [4-[1,3-bis[[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-6-yl]oxy]propan-2-yloxy]-2,4-dimethylpentan-2-yl] prop-2-enoate?
[4-[1,3-bis[[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-6-yl]oxy]propan-2-yloxy]-2,4-dimethylpentan-2-yl] prop-2-enoate has a molecular weight of 896.83 g/mol, XLogP of 11.17, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1,3-bis[[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-6-yl]oxy]propan-2-yloxy]-2,4-dimethylpentan-2-yl] prop-2-enoate is sourced from PubChem (CID 155236259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).