[7-[1-ethyl-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxy-4,4-difluoroheptyl] 2-methylprop-2-enoate

C33H40F5NO4 — CID 146390800

IUPAC[7-[1-ethyl-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxy-4,4-difluoroheptyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC(F)(F)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3OC(F)(F)F)n(CC)c2c1
InChIInChI=1S/C33H40F5NO4/c1-5-7-8-11-24-12-15-27(30(20-24)43-33(36,37)38)29-21-25-13-14-26(22-28(25)39(29)6-2)41-18-9-16-32(34,35)17-10-19-42-31(40)23(3)4/h12-15,20-22H,3,5-11,16-19H2,1-2,4H3
InChIKeyGUWYDJYGIUUFET-UHFFFAOYSA-N
MW609.68 g/mol
LogP9.65
Rot. Bonds17

About [7-[1-ethyl-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxy-4,4-difluoroheptyl] 2-methylprop-2-enoate

[7-[1-ethyl-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxy-4,4-difluoroheptyl] 2-methylprop-2-enoate (PubChem CID 146390800) has the molecular formula C33H40F5NO4 and a molecular weight of 609.68 g/mol. Its IUPAC name is [7-[1-ethyl-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxy-4,4-difluoroheptyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[7-[1-ethyl-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxy-4,4-difluoroheptyl] 2-methylprop-2-enoate
PubChem CID146390800
Molecular FormulaC33H40F5NO4
Molecular Weight609.68 g/mol
Exact Mass609.29
IUPAC Name[7-[1-ethyl-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxy-4,4-difluoroheptyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC(F)(F)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3OC(F)(F)F)n(CC)c2c1
InChIInChI=1S/C33H40F5NO4/c1-5-7-8-11-24-12-15-27(30(20-24)43-33(36,37)38)29-21-25-13-14-26(22-28(25)39(29)6-2)41-18-9-16-32(34,35)17-10-19-42-31(40)23(3)4/h12-15,20-22H,3,5-11,16-19H2,1-2,4H3
InChIKeyGUWYDJYGIUUFET-UHFFFAOYSA-N
XLogP9.65
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.68
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

CID 65645
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CID 58694216
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CID 46878651
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CID 162665243
CID 162665243
CID 9806346
CID 9806346
CID 12019859
CID 12019859
CID 15485945
CID 15485945
CID 15485949
CID 15485949
CID 137374803
CID 137374803
CID 137633877
CID 137633877
CID 137655888
CID 137655888

Frequently Asked Questions

What is the IUPAC name of [7-[1-ethyl-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxy-4,4-difluoroheptyl] 2-methylprop-2-enoate?
The IUPAC name of [7-[1-ethyl-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxy-4,4-difluoroheptyl] 2-methylprop-2-enoate (CID 146390800) is [7-[1-ethyl-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxy-4,4-difluoroheptyl] 2-methylprop-2-enoate.
What is the SMILES notation for [7-[1-ethyl-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxy-4,4-difluoroheptyl] 2-methylprop-2-enoate?
The canonical SMILES for [7-[1-ethyl-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxy-4,4-difluoroheptyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCCC(F)(F)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3OC(F)(F)F)n(CC)c2c1.
What is the InChIKey of [7-[1-ethyl-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxy-4,4-difluoroheptyl] 2-methylprop-2-enoate?
The InChIKey is GUWYDJYGIUUFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F5NO4/c1-5-7-8-11-24-12-15-27(30(20-24)43-33(36,37)38)29-21-25-13-14-26(22-28(25)39(29)6-2)41-18-9-16-32(34,35)17-10-19-42-31(40)23(3)4/h12-15,20-22H,3,5-11,16-19H2,1-2,4H3.
What are the key properties of [7-[1-ethyl-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxy-4,4-difluoroheptyl] 2-methylprop-2-enoate?
[7-[1-ethyl-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxy-4,4-difluoroheptyl] 2-methylprop-2-enoate has a molecular weight of 609.68 g/mol, XLogP of 9.65, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[1-ethyl-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxy-4,4-difluoroheptyl] 2-methylprop-2-enoate is sourced from PubChem (CID 146390800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).