[4,4-difluoro-7-[1-(4-methylpentyl)-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxyheptyl] prop-2-enoate

C36H46F5NO3 — CID 146390657

IUPAC[4,4-difluoro-7-[1-(4-methylpentyl)-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxyheptyl] prop-2-enoate
SMILESC=CC(=O)OCCCC(F)(F)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)n(CCCC(C)C)c2c1
InChIInChI=1S/C36H46F5NO3/c1-5-7-8-13-27-14-17-30(31(23-27)36(39,40)41)33-24-28-15-16-29(25-32(28)42(33)20-9-12-26(3)4)44-21-10-18-35(37,38)19-11-22-45-34(43)6-2/h6,14-17,23-26H,2,5,7-13,18-22H2,1,3-4H3
InChIKeyGZCYITSGGVKQCO-UHFFFAOYSA-N
MW635.76 g/mol
LogP10.80
Rot. Bonds19

About [4,4-difluoro-7-[1-(4-methylpentyl)-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxyheptyl] prop-2-enoate

[4,4-difluoro-7-[1-(4-methylpentyl)-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxyheptyl] prop-2-enoate (PubChem CID 146390657) has the molecular formula C36H46F5NO3 and a molecular weight of 635.76 g/mol. Its IUPAC name is [4,4-difluoro-7-[1-(4-methylpentyl)-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxyheptyl] prop-2-enoate.

Molecular Properties

Compound Name[4,4-difluoro-7-[1-(4-methylpentyl)-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxyheptyl] prop-2-enoate
PubChem CID146390657
Molecular FormulaC36H46F5NO3
Molecular Weight635.76 g/mol
Exact Mass635.34
IUPAC Name[4,4-difluoro-7-[1-(4-methylpentyl)-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxyheptyl] prop-2-enoate
SMILESC=CC(=O)OCCCC(F)(F)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)n(CCCC(C)C)c2c1
InChIInChI=1S/C36H46F5NO3/c1-5-7-8-13-27-14-17-30(31(23-27)36(39,40)41)33-24-28-15-16-29(25-32(28)42(33)20-9-12-26(3)4)44-21-10-18-35(37,38)19-11-22-45-34(43)6-2/h6,14-17,23-26H,2,5,7-13,18-22H2,1,3-4H3
InChIKeyGZCYITSGGVKQCO-UHFFFAOYSA-N
XLogP10.80
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.76
LogP ≤ 510.80
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 [4,4-difluoro-7-[1-(4-methylpentyl)-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxyheptyl] prop-2-enoate?
The IUPAC name of [4,4-difluoro-7-[1-(4-methylpentyl)-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxyheptyl] prop-2-enoate (CID 146390657) is [4,4-difluoro-7-[1-(4-methylpentyl)-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxyheptyl] prop-2-enoate.
What is the SMILES notation for [4,4-difluoro-7-[1-(4-methylpentyl)-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxyheptyl] prop-2-enoate?
The canonical SMILES for [4,4-difluoro-7-[1-(4-methylpentyl)-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxyheptyl] prop-2-enoate is C=CC(=O)OCCCC(F)(F)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)n(CCCC(C)C)c2c1.
What is the InChIKey of [4,4-difluoro-7-[1-(4-methylpentyl)-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxyheptyl] prop-2-enoate?
The InChIKey is GZCYITSGGVKQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46F5NO3/c1-5-7-8-13-27-14-17-30(31(23-27)36(39,40)41)33-24-28-15-16-29(25-32(28)42(33)20-9-12-26(3)4)44-21-10-18-35(37,38)19-11-22-45-34(43)6-2/h6,14-17,23-26H,2,5,7-13,18-22H2,1,3-4H3.
What are the key properties of [4,4-difluoro-7-[1-(4-methylpentyl)-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxyheptyl] prop-2-enoate?
[4,4-difluoro-7-[1-(4-methylpentyl)-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxyheptyl] prop-2-enoate has a molecular weight of 635.76 g/mol, XLogP of 10.80, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-difluoro-7-[1-(4-methylpentyl)-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxyheptyl] prop-2-enoate is sourced from PubChem (CID 146390657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).