[7-[2-(2-ethyl-4-pentylphenyl)-1-methylindol-6-yl]oxy-4,4-difluoroheptyl] prop-2-enoate

C32H41F2NO3 — CID 146390656

IUPAC[7-[2-(2-ethyl-4-pentylphenyl)-1-methylindol-6-yl]oxy-4,4-difluoroheptyl] prop-2-enoate
SMILESC=CC(=O)OCCCC(F)(F)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3CC)n(C)c2c1
InChIInChI=1S/C32H41F2NO3/c1-5-8-9-12-24-13-16-28(25(6-2)21-24)30-22-26-14-15-27(23-29(26)35(30)4)37-19-10-17-32(33,34)18-11-20-38-31(36)7-3/h7,13-16,21-23H,3,5-6,8-12,17-20H2,1-2,4H3
InChIKeyHROVBOHHBNIJAO-UHFFFAOYSA-N
MW525.68 g/mol
LogP8.44
Rot. Bonds16

About [7-[2-(2-ethyl-4-pentylphenyl)-1-methylindol-6-yl]oxy-4,4-difluoroheptyl] prop-2-enoate

[7-[2-(2-ethyl-4-pentylphenyl)-1-methylindol-6-yl]oxy-4,4-difluoroheptyl] prop-2-enoate (PubChem CID 146390656) has the molecular formula C32H41F2NO3 and a molecular weight of 525.68 g/mol. Its IUPAC name is [7-[2-(2-ethyl-4-pentylphenyl)-1-methylindol-6-yl]oxy-4,4-difluoroheptyl] prop-2-enoate.

Molecular Properties

Compound Name[7-[2-(2-ethyl-4-pentylphenyl)-1-methylindol-6-yl]oxy-4,4-difluoroheptyl] prop-2-enoate
PubChem CID146390656
Molecular FormulaC32H41F2NO3
Molecular Weight525.68 g/mol
Exact Mass525.31
IUPAC Name[7-[2-(2-ethyl-4-pentylphenyl)-1-methylindol-6-yl]oxy-4,4-difluoroheptyl] prop-2-enoate
SMILESC=CC(=O)OCCCC(F)(F)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3CC)n(C)c2c1
InChIInChI=1S/C32H41F2NO3/c1-5-8-9-12-24-13-16-28(25(6-2)21-24)30-22-26-14-15-27(23-29(26)35(30)4)37-19-10-17-32(33,34)18-11-20-38-31(36)7-3/h7,13-16,21-23H,3,5-6,8-12,17-20H2,1-2,4H3
InChIKeyHROVBOHHBNIJAO-UHFFFAOYSA-N
XLogP8.44
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.68
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-(2-ethyl-4-pentylphenyl)-1-methylindol-6-yl]oxy-4,4-difluoroheptyl] prop-2-enoate?
The IUPAC name of [7-[2-(2-ethyl-4-pentylphenyl)-1-methylindol-6-yl]oxy-4,4-difluoroheptyl] prop-2-enoate (CID 146390656) is [7-[2-(2-ethyl-4-pentylphenyl)-1-methylindol-6-yl]oxy-4,4-difluoroheptyl] prop-2-enoate.
What is the SMILES notation for [7-[2-(2-ethyl-4-pentylphenyl)-1-methylindol-6-yl]oxy-4,4-difluoroheptyl] prop-2-enoate?
The canonical SMILES for [7-[2-(2-ethyl-4-pentylphenyl)-1-methylindol-6-yl]oxy-4,4-difluoroheptyl] prop-2-enoate is C=CC(=O)OCCCC(F)(F)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3CC)n(C)c2c1.
What is the InChIKey of [7-[2-(2-ethyl-4-pentylphenyl)-1-methylindol-6-yl]oxy-4,4-difluoroheptyl] prop-2-enoate?
The InChIKey is HROVBOHHBNIJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F2NO3/c1-5-8-9-12-24-13-16-28(25(6-2)21-24)30-22-26-14-15-27(23-29(26)35(30)4)37-19-10-17-32(33,34)18-11-20-38-31(36)7-3/h7,13-16,21-23H,3,5-6,8-12,17-20H2,1-2,4H3.
What are the key properties of [7-[2-(2-ethyl-4-pentylphenyl)-1-methylindol-6-yl]oxy-4,4-difluoroheptyl] prop-2-enoate?
[7-[2-(2-ethyl-4-pentylphenyl)-1-methylindol-6-yl]oxy-4,4-difluoroheptyl] prop-2-enoate has a molecular weight of 525.68 g/mol, XLogP of 8.44, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2-(2-ethyl-4-pentylphenyl)-1-methylindol-6-yl]oxy-4,4-difluoroheptyl] prop-2-enoate is sourced from PubChem (CID 146390656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).