2-[4,4-dimethyl-3a-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]acetaldehyde

C22H18F5NO2 — CID 76608265

IUPAC2-[4,4-dimethyl-3a-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]acetaldehyde
SMILESCC1(C)c2cc(CC=O)ccc2N2CCOC21C=Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H18F5NO2/c1-21(2)14-11-12(6-9-29)3-4-15(14)28-8-10-30-22(21,28)7-5-13-16(23)18(25)20(27)19(26)17(13)24/h3-5,7,9,11H,6,8,10H2,1-2H3
InChIKeyHUCNHNMXQCCSPE-UHFFFAOYSA-N
MW423.38 g/mol
LogP4.66
Rot. Bonds4

About 2-[4,4-dimethyl-3a-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]acetaldehyde

2-[4,4-dimethyl-3a-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]acetaldehyde (PubChem CID 76608265) has the molecular formula C22H18F5NO2 and a molecular weight of 423.38 g/mol. Its IUPAC name is 2-[4,4-dimethyl-3a-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4,4-dimethyl-3a-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]acetaldehyde
PubChem CID76608265
Molecular FormulaC22H18F5NO2
Molecular Weight423.38 g/mol
Exact Mass423.13
IUPAC Name2-[4,4-dimethyl-3a-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]acetaldehyde
SMILESCC1(C)c2cc(CC=O)ccc2N2CCOC21C=Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H18F5NO2/c1-21(2)14-11-12(6-9-29)3-4-15(14)28-8-10-30-22(21,28)7-5-13-16(23)18(25)20(27)19(26)17(13)24/h3-5,7,9,11H,6,8,10H2,1-2H3
InChIKeyHUCNHNMXQCCSPE-UHFFFAOYSA-N
XLogP4.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4,4-dimethyl-3a-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]acetaldehyde?
The IUPAC name of 2-[4,4-dimethyl-3a-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]acetaldehyde (CID 76608265) is 2-[4,4-dimethyl-3a-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]acetaldehyde.
What is the SMILES notation for 2-[4,4-dimethyl-3a-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]acetaldehyde?
The canonical SMILES for 2-[4,4-dimethyl-3a-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]acetaldehyde is CC1(C)c2cc(CC=O)ccc2N2CCOC21C=Cc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-[4,4-dimethyl-3a-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]acetaldehyde?
The InChIKey is HUCNHNMXQCCSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F5NO2/c1-21(2)14-11-12(6-9-29)3-4-15(14)28-8-10-30-22(21,28)7-5-13-16(23)18(25)20(27)19(26)17(13)24/h3-5,7,9,11H,6,8,10H2,1-2H3.
What are the key properties of 2-[4,4-dimethyl-3a-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]acetaldehyde?
2-[4,4-dimethyl-3a-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]acetaldehyde has a molecular weight of 423.38 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,4-dimethyl-3a-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-6-yl]acetaldehyde is sourced from PubChem (CID 76608265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).