[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

C47H37F9O11 — CID 146412062

IUPAC[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
SMILESC=C(C)C(=O)OC1CCC(OC(COc2ccc3cc(-c4ccc(C)cc4OC(F)(F)F)c(=O)oc3c2)COc2ccc3cc(-c4ccc(C)cc4OC(F)(F)F)c(=O)oc3c2)C1C(F)(F)F
InChIInChI=1S/C47H37F9O11/c1-23(2)42(57)63-36-14-13-35(41(36)45(48,49)50)62-30(21-60-28-9-7-26-17-33(43(58)64-37(26)19-28)31-11-5-24(3)15-39(31)66-46(51,52)53)22-61-29-10-8-27-18-34(44(59)65-38(27)20-29)32-12-6-25(4)16-40(32)67-47(54,55)56/h5-12,15-20,30,35-36,41H,1,13-14,21-22H2,2-4H3
InChIKeyKYDLVBNQGBSGKS-UHFFFAOYSA-N
MW948.78 g/mol
LogP11.32
Rot. Bonds14

About [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

[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 (PubChem CID 146412062) has the molecular formula C47H37F9O11 and a molecular weight of 948.78 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID146412062
Molecular FormulaC47H37F9O11
Molecular Weight948.78 g/mol
Exact Mass948.22
IUPAC Name[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
SMILESC=C(C)C(=O)OC1CCC(OC(COc2ccc3cc(-c4ccc(C)cc4OC(F)(F)F)c(=O)oc3c2)COc2ccc3cc(-c4ccc(C)cc4OC(F)(F)F)c(=O)oc3c2)C1C(F)(F)F
InChIInChI=1S/C47H37F9O11/c1-23(2)42(57)63-36-14-13-35(41(36)45(48,49)50)62-30(21-60-28-9-7-26-17-33(43(58)64-37(26)19-28)31-11-5-24(3)15-39(31)66-46(51,52)53)22-61-29-10-8-27-18-34(44(59)65-38(27)20-29)32-12-6-25(4)16-40(32)67-47(54,55)56/h5-12,15-20,30,35-36,41H,1,13-14,21-22H2,2-4H3
InChIKeyKYDLVBNQGBSGKS-UHFFFAOYSA-N
XLogP11.32
TPSA132.87 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500948.78
LogP ≤ 511.32
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 [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C(C)C(=O)OC1CCC(OC(COc2ccc3cc(-c4ccc(C)cc4OC(F)(F)F)c(=O)oc3c2)COc2ccc3cc(-c4ccc(C)cc4OC(F)(F)F)c(=O)oc3c2)C1C(F)(F)F.
What is the InChIKey of [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?
The InChIKey is KYDLVBNQGBSGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H37F9O11/c1-23(2)42(57)63-36-14-13-35(41(36)45(48,49)50)62-30(21-60-28-9-7-26-17-33(43(58)64-37(26)19-28)31-11-5-24(3)15-39(31)66-46(51,52)53)22-61-29-10-8-27-18-34(44(59)65-38(27)20-29)32-12-6-25(4)16-40(32)67-47(54,55)56/h5-12,15-20,30,35-36,41H,1,13-14,21-22H2,2-4H3.
What are the key properties of [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?
[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 has a molecular weight of 948.78 g/mol, XLogP of 11.32, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 146412062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).