4-[4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylindol-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzaldehyde

C24H18F6N2O3 — CID 21082219

IUPAC4-[4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylindol-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzaldehyde
SMILESCc1oc(-c2ccc(C=O)cc2)nc1Cn1c(C)cc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C24H18F6N2O3/c1-13-9-17-10-18(22(34,23(25,26)27)24(28,29)30)7-8-20(17)32(13)11-19-14(2)35-21(31-19)16-5-3-15(12-33)4-6-16/h3-10,12,34H,11H2,1-2H3
InChIKeyNWSOZRNYAOGKOV-UHFFFAOYSA-N
MW496.41 g/mol
LogP6.09
Rot. Bonds5

About 4-[4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylindol-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzaldehyde

4-[4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylindol-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzaldehyde (PubChem CID 21082219) has the molecular formula C24H18F6N2O3 and a molecular weight of 496.41 g/mol. Its IUPAC name is 4-[4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylindol-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzaldehyde.

Molecular Properties

Compound Name4-[4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylindol-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzaldehyde
PubChem CID21082219
Molecular FormulaC24H18F6N2O3
Molecular Weight496.41 g/mol
Exact Mass496.12
IUPAC Name4-[4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylindol-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzaldehyde
SMILESCc1oc(-c2ccc(C=O)cc2)nc1Cn1c(C)cc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C24H18F6N2O3/c1-13-9-17-10-18(22(34,23(25,26)27)24(28,29)30)7-8-20(17)32(13)11-19-14(2)35-21(31-19)16-5-3-15(12-33)4-6-16/h3-10,12,34H,11H2,1-2H3
InChIKeyNWSOZRNYAOGKOV-UHFFFAOYSA-N
XLogP6.09
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.41
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylindol-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzaldehyde with MolForge

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Related Compounds

2-[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2-methylindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11627507
1-fluoro-2-[2-methyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]indol-5-yl]propan-2-ol
CID 141125686
2-[1-[[2-(2-chlorophenyl)-5-(hydroxymethyl)-1,3-oxazol-4-yl]methyl]-2-methylindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11548102
1,1,1,3,3,3-hexafluoro-2-[2-methyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-2,3-dihydroindol-5-yl]propan-2-ol
CID 11496479
2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]-1-benzofuran-5-carbaldehyde
CID 10667776
3-methoxy-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]benzaldehyde
CID 141069615
4-[2-[5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-oxazol-4-yl]ethoxy]benzaldehyde
CID 10716348
1,1,1,3,3,3-hexafluoro-2-[4-[[2-(4-fluoro-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methylphenyl]propan-2-ol
CID 11719878
5-methyl-2-phenyl-4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,3-oxazole
CID 24623437
2-[3-chloro-4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-ethylamino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11713433
4-[4-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]-N,N-dimethylbenzamide
CID 11691851
2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-1-benzofuran-5-carbaldehyde
CID 10758885

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylindol-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzaldehyde?
The IUPAC name of 4-[4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylindol-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzaldehyde (CID 21082219) is 4-[4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylindol-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzaldehyde.
What is the SMILES notation for 4-[4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylindol-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzaldehyde?
The canonical SMILES for 4-[4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylindol-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzaldehyde is Cc1oc(-c2ccc(C=O)cc2)nc1Cn1c(C)cc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21.
What is the InChIKey of 4-[4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylindol-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzaldehyde?
The InChIKey is NWSOZRNYAOGKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F6N2O3/c1-13-9-17-10-18(22(34,23(25,26)27)24(28,29)30)7-8-20(17)32(13)11-19-14(2)35-21(31-19)16-5-3-15(12-33)4-6-16/h3-10,12,34H,11H2,1-2H3.
What are the key properties of 4-[4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylindol-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzaldehyde?
4-[4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylindol-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzaldehyde has a molecular weight of 496.41 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylindol-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzaldehyde is sourced from PubChem (CID 21082219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).