[7-[1,5-bis[[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxy]pentan-3-yloxy]-4,4-difluoroheptyl] prop-2-enoate

C57H72F2N2O7 — CID 153454809

IUPAC[7-[1,5-bis[[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxy]pentan-3-yloxy]-4,4-difluoroheptyl] prop-2-enoate
SMILESC=CC(=O)OCCCC(F)(F)CCCOC(CCOc1ccc2cc(-c3ccc(CCCCC)cc3OC)n(C)c2c1)CCOc1ccc2cc(-c3ccc(CCCCC)cc3OC)n(C)c2c1
InChIInChI=1S/C57H72F2N2O7/c1-8-11-13-17-41-19-25-48(54(35-41)63-6)52-37-43-21-23-46(39-50(43)60(52)4)66-33-27-45(65-31-15-29-57(58,59)30-16-32-68-56(62)10-3)28-34-67-47-24-22-44-38-53(61(5)51(44)40-47)49-26-20-42(18-14-12-9-2)36-55(49)64-7/h10,19-26,35-40,45H,3,8-9,11-18,27-34H2,1-2,4-7H3
InChIKeyOOKNIOSQLHZTLU-UHFFFAOYSA-N
MW935.21 g/mol
LogP14.03
Rot. Bonds30

About [7-[1,5-bis[[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxy]pentan-3-yloxy]-4,4-difluoroheptyl] prop-2-enoate

[7-[1,5-bis[[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxy]pentan-3-yloxy]-4,4-difluoroheptyl] prop-2-enoate (PubChem CID 153454809) has the molecular formula C57H72F2N2O7 and a molecular weight of 935.21 g/mol. Its IUPAC name is [7-[1,5-bis[[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxy]pentan-3-yloxy]-4,4-difluoroheptyl] prop-2-enoate.

Molecular Properties

Compound Name[7-[1,5-bis[[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxy]pentan-3-yloxy]-4,4-difluoroheptyl] prop-2-enoate
PubChem CID153454809
Molecular FormulaC57H72F2N2O7
Molecular Weight935.21 g/mol
Exact Mass934.53
IUPAC Name[7-[1,5-bis[[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxy]pentan-3-yloxy]-4,4-difluoroheptyl] prop-2-enoate
SMILESC=CC(=O)OCCCC(F)(F)CCCOC(CCOc1ccc2cc(-c3ccc(CCCCC)cc3OC)n(C)c2c1)CCOc1ccc2cc(-c3ccc(CCCCC)cc3OC)n(C)c2c1
InChIInChI=1S/C57H72F2N2O7/c1-8-11-13-17-41-19-25-48(54(35-41)63-6)52-37-43-21-23-46(39-50(43)60(52)4)66-33-27-45(65-31-15-29-57(58,59)30-16-32-68-56(62)10-3)28-34-67-47-24-22-44-38-53(61(5)51(44)40-47)49-26-20-42(18-14-12-9-2)36-55(49)64-7/h10,19-26,35-40,45H,3,8-9,11-18,27-34H2,1-2,4-7H3
InChIKeyOOKNIOSQLHZTLU-UHFFFAOYSA-N
XLogP14.03
TPSA82.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.21
LogP ≤ 514.03
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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Related Compounds

1-[[3-Methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]indole
CID 9806346
4-[4-[1-[[3-Methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-2-yl]phenoxy]butanoic acid
CID 12019859
Methyl 4-[4-[1-[3-methoxy-4-[(1-pyrrolidinyl)methyl]benzyl]indol-2-yl]phenoxy]butyrate
CID 15485945
4-[4-[1-[[3-Methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-2-yl]phenoxy]butan-1-ol
CID 15485949
Ethyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-2-oxobenzo[h]chromene-3-carboxylate
CID 52942031
Ethyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-8-butan-2-yl-2-oxochromene-3-carboxylate
CID 52944422
Methyl 6-[bis(1,2-dimethylindol-3-yl)methyl]-2-oxobenzo[h]chromene-3-carboxylate
CID 52945667
(2R)-2-[3-[[3-(4-methoxyphenyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid
CID 9983398
2-[3-[[3-(4-methoxyphenyl)-2-methyl-4-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic Acid
CID 10369182
(2S)-2-[3-[[3-(4-methoxyphenyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid
CID 10413599
(2R)-2-[3-[[3-(4-methoxyphenyl)-2-methyl-4-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid
CID 10413600
(2S)-2-[3-[[3-(4-methoxyphenyl)-2-methyl-4-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoic acid
CID 10458605

Frequently Asked Questions

What is the IUPAC name of [7-[1,5-bis[[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxy]pentan-3-yloxy]-4,4-difluoroheptyl] prop-2-enoate?
The IUPAC name of [7-[1,5-bis[[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxy]pentan-3-yloxy]-4,4-difluoroheptyl] prop-2-enoate (CID 153454809) is [7-[1,5-bis[[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxy]pentan-3-yloxy]-4,4-difluoroheptyl] prop-2-enoate.
What is the SMILES notation for [7-[1,5-bis[[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxy]pentan-3-yloxy]-4,4-difluoroheptyl] prop-2-enoate?
The canonical SMILES for [7-[1,5-bis[[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxy]pentan-3-yloxy]-4,4-difluoroheptyl] prop-2-enoate is C=CC(=O)OCCCC(F)(F)CCCOC(CCOc1ccc2cc(-c3ccc(CCCCC)cc3OC)n(C)c2c1)CCOc1ccc2cc(-c3ccc(CCCCC)cc3OC)n(C)c2c1.
What is the InChIKey of [7-[1,5-bis[[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxy]pentan-3-yloxy]-4,4-difluoroheptyl] prop-2-enoate?
The InChIKey is OOKNIOSQLHZTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H72F2N2O7/c1-8-11-13-17-41-19-25-48(54(35-41)63-6)52-37-43-21-23-46(39-50(43)60(52)4)66-33-27-45(65-31-15-29-57(58,59)30-16-32-68-56(62)10-3)28-34-67-47-24-22-44-38-53(61(5)51(44)40-47)49-26-20-42(18-14-12-9-2)36-55(49)64-7/h10,19-26,35-40,45H,3,8-9,11-18,27-34H2,1-2,4-7H3.
What are the key properties of [7-[1,5-bis[[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxy]pentan-3-yloxy]-4,4-difluoroheptyl] prop-2-enoate?
[7-[1,5-bis[[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxy]pentan-3-yloxy]-4,4-difluoroheptyl] prop-2-enoate has a molecular weight of 935.21 g/mol, XLogP of 14.03, 30 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[1,5-bis[[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxy]pentan-3-yloxy]-4,4-difluoroheptyl] prop-2-enoate is sourced from PubChem (CID 153454809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).