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

C55H68F2N2O7 — CID 153454808

IUPAC[7-[1,3-bis[[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxy]propan-2-yloxy]-4,4-difluoroheptyl] prop-2-enoate
SMILESC=CC(=O)OCCCC(F)(F)CCCOC(COc1ccc2cc(-c3ccc(CCCCC)cc3OC)n(C)c2c1)COc1ccc2cc(-c3ccc(CCCCC)cc3OC)n(C)c2c1
InChIInChI=1S/C55H68F2N2O7/c1-8-11-13-17-39-19-25-46(52(31-39)61-6)50-33-41-21-23-43(35-48(41)58(50)4)65-37-45(63-29-15-27-55(56,57)28-16-30-64-54(60)10-3)38-66-44-24-22-42-34-51(59(5)49(42)36-44)47-26-20-40(18-14-12-9-2)32-53(47)62-7/h10,19-26,31-36,45H,3,8-9,11-18,27-30,37-38H2,1-2,4-7H3
InChIKeyISOTXTMIEPDFBC-UHFFFAOYSA-N
MW907.15 g/mol
LogP13.25
Rot. Bonds28

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

[7-[1,3-bis[[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxy]propan-2-yloxy]-4,4-difluoroheptyl] prop-2-enoate (PubChem CID 153454808) has the molecular formula C55H68F2N2O7 and a molecular weight of 907.15 g/mol. Its IUPAC name is [7-[1,3-bis[[2-(2-methoxy-4-pentylphenyl)-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-pentylphenyl)-1-methylindol-6-yl]oxy]propan-2-yloxy]-4,4-difluoroheptyl] prop-2-enoate
PubChem CID153454808
Molecular FormulaC55H68F2N2O7
Molecular Weight907.15 g/mol
Exact Mass906.50
IUPAC Name[7-[1,3-bis[[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxy]propan-2-yloxy]-4,4-difluoroheptyl] prop-2-enoate
SMILESC=CC(=O)OCCCC(F)(F)CCCOC(COc1ccc2cc(-c3ccc(CCCCC)cc3OC)n(C)c2c1)COc1ccc2cc(-c3ccc(CCCCC)cc3OC)n(C)c2c1
InChIInChI=1S/C55H68F2N2O7/c1-8-11-13-17-39-19-25-46(52(31-39)61-6)50-33-41-21-23-43(35-48(41)58(50)4)65-37-45(63-29-15-27-55(56,57)28-16-30-64-54(60)10-3)38-66-44-24-22-42-34-51(59(5)49(42)36-44)47-26-20-40(18-14-12-9-2)32-53(47)62-7/h10,19-26,31-36,45H,3,8-9,11-18,27-30,37-38H2,1-2,4-7H3
InChIKeyISOTXTMIEPDFBC-UHFFFAOYSA-N
XLogP13.25
TPSA82.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.15
LogP ≤ 513.25
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'}

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

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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
tert-Butyl [(9-octyl-9H-carbazol-2-yl)oxy]acetate
CID 56659253
Propan-2-yl 2-(9-octylcarbazol-2-yl)oxyacetate
CID 56659254
Methyl 2-(9-octylcarbazol-2-yl)oxyacetate
CID 56669598
2-Methylpropyl 2-(9-octylcarbazol-2-yl)oxyacetate
CID 56669599
Ethyl 2-(9-octylcarbazol-2-yl)oxyacetate
CID 56676435

Frequently Asked Questions

What is the IUPAC name of [7-[1,3-bis[[2-(2-methoxy-4-pentylphenyl)-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-pentylphenyl)-1-methylindol-6-yl]oxy]propan-2-yloxy]-4,4-difluoroheptyl] prop-2-enoate (CID 153454808) is [7-[1,3-bis[[2-(2-methoxy-4-pentylphenyl)-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-pentylphenyl)-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-pentylphenyl)-1-methylindol-6-yl]oxy]propan-2-yloxy]-4,4-difluoroheptyl] prop-2-enoate is C=CC(=O)OCCCC(F)(F)CCCOC(COc1ccc2cc(-c3ccc(CCCCC)cc3OC)n(C)c2c1)COc1ccc2cc(-c3ccc(CCCCC)cc3OC)n(C)c2c1.
What is the InChIKey of [7-[1,3-bis[[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxy]propan-2-yloxy]-4,4-difluoroheptyl] prop-2-enoate?
The InChIKey is ISOTXTMIEPDFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H68F2N2O7/c1-8-11-13-17-39-19-25-46(52(31-39)61-6)50-33-41-21-23-43(35-48(41)58(50)4)65-37-45(63-29-15-27-55(56,57)28-16-30-64-54(60)10-3)38-66-44-24-22-42-34-51(59(5)49(42)36-44)47-26-20-40(18-14-12-9-2)32-53(47)62-7/h10,19-26,31-36,45H,3,8-9,11-18,27-30,37-38H2,1-2,4-7H3.
What are the key properties of [7-[1,3-bis[[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxy]propan-2-yloxy]-4,4-difluoroheptyl] prop-2-enoate?
[7-[1,3-bis[[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxy]propan-2-yloxy]-4,4-difluoroheptyl] prop-2-enoate has a molecular weight of 907.15 g/mol, XLogP of 13.25, 28 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-pentylphenyl)-1-methylindol-6-yl]oxy]propan-2-yloxy]-4,4-difluoroheptyl] prop-2-enoate is sourced from PubChem (CID 153454808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).