[4,4,4-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxymethyl]butyl] prop-2-enoate

C32H37F6NO4 — CID 146390771

IUPAC[4,4,4-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxymethyl]butyl] prop-2-enoate
SMILESC=CC(=O)OCC(C)(COc1ccc2cc(-c3ccc(CCCCC)cc3OC(F)(F)F)n(C(C)C)c2c1)CC(F)(F)F
InChIInChI=1S/C32H37F6NO4/c1-6-8-9-10-22-11-14-25(28(15-22)43-32(36,37)38)27-16-23-12-13-24(17-26(23)39(27)21(3)4)41-19-30(5,18-31(33,34)35)20-42-29(40)7-2/h7,11-17,21H,2,6,8-10,18-20H2,1,3-5H3
InChIKeyRCTITQZDTARRFP-UHFFFAOYSA-N
MW613.64 g/mol
LogP9.59
Rot. Bonds14

About [4,4,4-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxymethyl]butyl] prop-2-enoate

[4,4,4-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxymethyl]butyl] prop-2-enoate (PubChem CID 146390771) has the molecular formula C32H37F6NO4 and a molecular weight of 613.64 g/mol. Its IUPAC name is [4,4,4-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxymethyl]butyl] prop-2-enoate.

Molecular Properties

Compound Name[4,4,4-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxymethyl]butyl] prop-2-enoate
PubChem CID146390771
Molecular FormulaC32H37F6NO4
Molecular Weight613.64 g/mol
Exact Mass613.26
IUPAC Name[4,4,4-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxymethyl]butyl] prop-2-enoate
SMILESC=CC(=O)OCC(C)(COc1ccc2cc(-c3ccc(CCCCC)cc3OC(F)(F)F)n(C(C)C)c2c1)CC(F)(F)F
InChIInChI=1S/C32H37F6NO4/c1-6-8-9-10-22-11-14-25(28(15-22)43-32(36,37)38)27-16-23-12-13-24(17-26(23)39(27)21(3)4)41-19-30(5,18-31(33,34)35)20-42-29(40)7-2/h7,11-17,21H,2,6,8-10,18-20H2,1,3-5H3
InChIKeyRCTITQZDTARRFP-UHFFFAOYSA-N
XLogP9.59
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.64
LogP ≤ 59.59
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'}

Analyze [4,4,4-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxymethyl]butyl] prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4,4,4-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxymethyl]butyl] prop-2-enoate?
The IUPAC name of [4,4,4-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxymethyl]butyl] prop-2-enoate (CID 146390771) is [4,4,4-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxymethyl]butyl] prop-2-enoate.
What is the SMILES notation for [4,4,4-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxymethyl]butyl] prop-2-enoate?
The canonical SMILES for [4,4,4-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxymethyl]butyl] prop-2-enoate is C=CC(=O)OCC(C)(COc1ccc2cc(-c3ccc(CCCCC)cc3OC(F)(F)F)n(C(C)C)c2c1)CC(F)(F)F.
What is the InChIKey of [4,4,4-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxymethyl]butyl] prop-2-enoate?
The InChIKey is RCTITQZDTARRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F6NO4/c1-6-8-9-10-22-11-14-25(28(15-22)43-32(36,37)38)27-16-23-12-13-24(17-26(23)39(27)21(3)4)41-19-30(5,18-31(33,34)35)20-42-29(40)7-2/h7,11-17,21H,2,6,8-10,18-20H2,1,3-5H3.
What are the key properties of [4,4,4-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxymethyl]butyl] prop-2-enoate?
[4,4,4-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxymethyl]butyl] prop-2-enoate has a molecular weight of 613.64 g/mol, XLogP of 9.59, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,4-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-propan-2-ylindol-6-yl]oxymethyl]butyl] prop-2-enoate is sourced from PubChem (CID 146390771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).