[7-[1,3-bis[[2-(2-methoxy-4-methylphenyl)-1-methylindol-6-yl]oxy]propan-2-yloxy]-4,4-difluoroheptyl] prop-2-enoate

C47H52F2N2O7 — CID 146412071

IUPAC[7-[1,3-bis[[2-(2-methoxy-4-methylphenyl)-1-methylindol-6-yl]oxy]propan-2-yloxy]-4,4-difluoroheptyl] prop-2-enoate
SMILESC=CC(=O)OCCCC(F)(F)CCCOC(COc1ccc2cc(-c3ccc(C)cc3OC)n(C)c2c1)COc1ccc2cc(-c3ccc(C)cc3OC)n(C)c2c1
InChIInChI=1S/C47H52F2N2O7/c1-8-46(52)56-22-10-20-47(48,49)19-9-21-55-37(29-57-35-15-13-33-25-42(50(4)40(33)27-35)38-17-11-31(2)23-44(38)53-6)30-58-36-16-14-34-26-43(51(5)41(34)28-36)39-18-12-32(3)24-45(39)54-7/h8,11-18,23-28,37H,1,9-10,19-22,29-30H2,2-7H3
InChIKeyBGLLFYXUDCPLIZ-UHFFFAOYSA-N
MW794.94 g/mol
LogP10.41
Rot. Bonds20

About [7-[1,3-bis[[2-(2-methoxy-4-methylphenyl)-1-methylindol-6-yl]oxy]propan-2-yloxy]-4,4-difluoroheptyl] prop-2-enoate

[7-[1,3-bis[[2-(2-methoxy-4-methylphenyl)-1-methylindol-6-yl]oxy]propan-2-yloxy]-4,4-difluoroheptyl] prop-2-enoate (PubChem CID 146412071) has the molecular formula C47H52F2N2O7 and a molecular weight of 794.94 g/mol. Its IUPAC name is [7-[1,3-bis[[2-(2-methoxy-4-methylphenyl)-1-methylindol-6-yl]oxy]propan-2-yloxy]-4,4-difluoroheptyl] prop-2-enoate.

Molecular Properties

Compound Name[7-[1,3-bis[[2-(2-methoxy-4-methylphenyl)-1-methylindol-6-yl]oxy]propan-2-yloxy]-4,4-difluoroheptyl] prop-2-enoate
PubChem CID146412071
Molecular FormulaC47H52F2N2O7
Molecular Weight794.94 g/mol
Exact Mass794.37
IUPAC Name[7-[1,3-bis[[2-(2-methoxy-4-methylphenyl)-1-methylindol-6-yl]oxy]propan-2-yloxy]-4,4-difluoroheptyl] prop-2-enoate
SMILESC=CC(=O)OCCCC(F)(F)CCCOC(COc1ccc2cc(-c3ccc(C)cc3OC)n(C)c2c1)COc1ccc2cc(-c3ccc(C)cc3OC)n(C)c2c1
InChIInChI=1S/C47H52F2N2O7/c1-8-46(52)56-22-10-20-47(48,49)19-9-21-55-37(29-57-35-15-13-33-25-42(50(4)40(33)27-35)38-17-11-31(2)23-44(38)53-6)30-58-36-16-14-34-26-43(51(5)41(34)28-36)39-18-12-32(3)24-45(39)54-7/h8,11-18,23-28,37H,1,9-10,19-22,29-30H2,2-7H3
InChIKeyBGLLFYXUDCPLIZ-UHFFFAOYSA-N
XLogP10.41
TPSA82.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.94
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-[1,3-bis[[2-(2-methoxy-4-methylphenyl)-1-methylindol-6-yl]oxy]propan-2-yloxy]-4,4-difluoroheptyl] prop-2-enoate?
The IUPAC name of [7-[1,3-bis[[2-(2-methoxy-4-methylphenyl)-1-methylindol-6-yl]oxy]propan-2-yloxy]-4,4-difluoroheptyl] prop-2-enoate (CID 146412071) is [7-[1,3-bis[[2-(2-methoxy-4-methylphenyl)-1-methylindol-6-yl]oxy]propan-2-yloxy]-4,4-difluoroheptyl] prop-2-enoate.
What is the SMILES notation for [7-[1,3-bis[[2-(2-methoxy-4-methylphenyl)-1-methylindol-6-yl]oxy]propan-2-yloxy]-4,4-difluoroheptyl] prop-2-enoate?
The canonical SMILES for [7-[1,3-bis[[2-(2-methoxy-4-methylphenyl)-1-methylindol-6-yl]oxy]propan-2-yloxy]-4,4-difluoroheptyl] prop-2-enoate is C=CC(=O)OCCCC(F)(F)CCCOC(COc1ccc2cc(-c3ccc(C)cc3OC)n(C)c2c1)COc1ccc2cc(-c3ccc(C)cc3OC)n(C)c2c1.
What is the InChIKey of [7-[1,3-bis[[2-(2-methoxy-4-methylphenyl)-1-methylindol-6-yl]oxy]propan-2-yloxy]-4,4-difluoroheptyl] prop-2-enoate?
The InChIKey is BGLLFYXUDCPLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52F2N2O7/c1-8-46(52)56-22-10-20-47(48,49)19-9-21-55-37(29-57-35-15-13-33-25-42(50(4)40(33)27-35)38-17-11-31(2)23-44(38)53-6)30-58-36-16-14-34-26-43(51(5)41(34)28-36)39-18-12-32(3)24-45(39)54-7/h8,11-18,23-28,37H,1,9-10,19-22,29-30H2,2-7H3.
What are the key properties of [7-[1,3-bis[[2-(2-methoxy-4-methylphenyl)-1-methylindol-6-yl]oxy]propan-2-yloxy]-4,4-difluoroheptyl] prop-2-enoate?
[7-[1,3-bis[[2-(2-methoxy-4-methylphenyl)-1-methylindol-6-yl]oxy]propan-2-yloxy]-4,4-difluoroheptyl] prop-2-enoate has a molecular weight of 794.94 g/mol, XLogP of 10.41, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[1,3-bis[[2-(2-methoxy-4-methylphenyl)-1-methylindol-6-yl]oxy]propan-2-yloxy]-4,4-difluoroheptyl] prop-2-enoate is sourced from PubChem (CID 146412071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).