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

C59H76F2N2O7 — CID 153454854

IUPAC[7-[1,7-bis[[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] prop-2-enoate
SMILESC=CC(=O)OCCCC(F)(F)CCCOC(CCCOc1ccc2cc(-c3ccc(CCCCC)cc3OC)n(C)c2c1)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3OC)n(C)c2c1
InChIInChI=1S/C59H76F2N2O7/c1-8-11-13-19-43-23-29-50(56(37-43)65-6)54-39-45-25-27-48(41-52(45)62(54)4)68-33-15-21-47(67-35-17-31-59(60,61)32-18-36-70-58(64)10-3)22-16-34-69-49-28-26-46-40-55(63(5)53(46)42-49)51-30-24-44(20-14-12-9-2)38-57(51)66-7/h10,23-30,37-42,47H,3,8-9,11-22,31-36H2,1-2,4-7H3
InChIKeyDTVQEEGVZQNTQJ-UHFFFAOYSA-N
MW963.26 g/mol
LogP14.81
Rot. Bonds32

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

[7-[1,7-bis[[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] prop-2-enoate (PubChem CID 153454854) has the molecular formula C59H76F2N2O7 and a molecular weight of 963.26 g/mol. Its IUPAC name is [7-[1,7-bis[[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] prop-2-enoate.

Molecular Properties

Compound Name[7-[1,7-bis[[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] prop-2-enoate
PubChem CID153454854
Molecular FormulaC59H76F2N2O7
Molecular Weight963.26 g/mol
Exact Mass962.56
IUPAC Name[7-[1,7-bis[[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] prop-2-enoate
SMILESC=CC(=O)OCCCC(F)(F)CCCOC(CCCOc1ccc2cc(-c3ccc(CCCCC)cc3OC)n(C)c2c1)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3OC)n(C)c2c1
InChIInChI=1S/C59H76F2N2O7/c1-8-11-13-19-43-23-29-50(56(37-43)65-6)54-39-45-25-27-48(41-52(45)62(54)4)68-33-15-21-47(67-35-17-31-59(60,61)32-18-36-70-58(64)10-3)22-16-34-69-49-28-26-46-40-55(63(5)53(46)42-49)51-30-24-44(20-14-12-9-2)38-57(51)66-7/h10,23-30,37-42,47H,3,8-9,11-22,31-36H2,1-2,4-7H3
InChIKeyDTVQEEGVZQNTQJ-UHFFFAOYSA-N
XLogP14.81
TPSA82.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds32
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.26
LogP ≤ 514.81
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-[1,7-bis[[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] prop-2-enoate?
The IUPAC name of [7-[1,7-bis[[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] prop-2-enoate (CID 153454854) is [7-[1,7-bis[[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] prop-2-enoate.
What is the SMILES notation for [7-[1,7-bis[[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] prop-2-enoate?
The canonical SMILES for [7-[1,7-bis[[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] prop-2-enoate is C=CC(=O)OCCCC(F)(F)CCCOC(CCCOc1ccc2cc(-c3ccc(CCCCC)cc3OC)n(C)c2c1)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3OC)n(C)c2c1.
What is the InChIKey of [7-[1,7-bis[[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] prop-2-enoate?
The InChIKey is DTVQEEGVZQNTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H76F2N2O7/c1-8-11-13-19-43-23-29-50(56(37-43)65-6)54-39-45-25-27-48(41-52(45)62(54)4)68-33-15-21-47(67-35-17-31-59(60,61)32-18-36-70-58(64)10-3)22-16-34-69-49-28-26-46-40-55(63(5)53(46)42-49)51-30-24-44(20-14-12-9-2)38-57(51)66-7/h10,23-30,37-42,47H,3,8-9,11-22,31-36H2,1-2,4-7H3.
What are the key properties of [7-[1,7-bis[[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] prop-2-enoate?
[7-[1,7-bis[[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] prop-2-enoate has a molecular weight of 963.26 g/mol, XLogP of 14.81, 32 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[1,7-bis[[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxy]heptan-4-yloxy]-4,4-difluoroheptyl] prop-2-enoate is sourced from PubChem (CID 153454854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).