ethyl 5,7,8-trimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate;2-hydroxy-3,4,6-trimethylbenzaldehyde

C26H29F3O5 — CID 158553168

IUPACethyl 5,7,8-trimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate;2-hydroxy-3,4,6-trimethylbenzaldehyde
SMILESCCOC(=O)C1=Cc2c(C)cc(C)c(C)c2OC1C(F)(F)F.Cc1cc(C)c(C=O)c(O)c1C
InChIInChI=1S/C16H17F3O3.C10H12O2/c1-5-21-15(20)12-7-11-9(3)6-8(2)10(4)13(11)22-14(12)16(17,18)19;1-6-4-7(2)9(5-11)10(12)8(6)3/h6-7,14H,5H2,1-4H3;4-5,12H,1-3H3
InChIKeyHPYRHZAFXREBPP-UHFFFAOYSA-N
MW478.51 g/mol
LogP6.01
Rot. Bonds3

About ethyl 5,7,8-trimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate;2-hydroxy-3,4,6-trimethylbenzaldehyde

ethyl 5,7,8-trimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate;2-hydroxy-3,4,6-trimethylbenzaldehyde (PubChem CID 158553168) has the molecular formula C26H29F3O5 and a molecular weight of 478.51 g/mol. Its IUPAC name is ethyl 5,7,8-trimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate;2-hydroxy-3,4,6-trimethylbenzaldehyde.

Molecular Properties

Compound Nameethyl 5,7,8-trimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate;2-hydroxy-3,4,6-trimethylbenzaldehyde
PubChem CID158553168
Molecular FormulaC26H29F3O5
Molecular Weight478.51 g/mol
Exact Mass478.20
IUPAC Nameethyl 5,7,8-trimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate;2-hydroxy-3,4,6-trimethylbenzaldehyde
SMILESCCOC(=O)C1=Cc2c(C)cc(C)c(C)c2OC1C(F)(F)F.Cc1cc(C)c(C=O)c(O)c1C
InChIInChI=1S/C16H17F3O3.C10H12O2/c1-5-21-15(20)12-7-11-9(3)6-8(2)10(4)13(11)22-14(12)16(17,18)19;1-6-4-7(2)9(5-11)10(12)8(6)3/h6-7,14H,5H2,1-4H3;4-5,12H,1-3H3
InChIKeyHPYRHZAFXREBPP-UHFFFAOYSA-N
XLogP6.01
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.51
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5,7,8-trimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate;2-hydroxy-3,4,6-trimethylbenzaldehyde?
The IUPAC name of ethyl 5,7,8-trimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate;2-hydroxy-3,4,6-trimethylbenzaldehyde (CID 158553168) is ethyl 5,7,8-trimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate;2-hydroxy-3,4,6-trimethylbenzaldehyde.
What is the SMILES notation for ethyl 5,7,8-trimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate;2-hydroxy-3,4,6-trimethylbenzaldehyde?
The canonical SMILES for ethyl 5,7,8-trimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate;2-hydroxy-3,4,6-trimethylbenzaldehyde is CCOC(=O)C1=Cc2c(C)cc(C)c(C)c2OC1C(F)(F)F.Cc1cc(C)c(C=O)c(O)c1C.
What is the InChIKey of ethyl 5,7,8-trimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate;2-hydroxy-3,4,6-trimethylbenzaldehyde?
The InChIKey is HPYRHZAFXREBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3O3.C10H12O2/c1-5-21-15(20)12-7-11-9(3)6-8(2)10(4)13(11)22-14(12)16(17,18)19;1-6-4-7(2)9(5-11)10(12)8(6)3/h6-7,14H,5H2,1-4H3;4-5,12H,1-3H3.
What are the key properties of ethyl 5,7,8-trimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate;2-hydroxy-3,4,6-trimethylbenzaldehyde?
ethyl 5,7,8-trimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate;2-hydroxy-3,4,6-trimethylbenzaldehyde has a molecular weight of 478.51 g/mol, XLogP of 6.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,7,8-trimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate;2-hydroxy-3,4,6-trimethylbenzaldehyde is sourced from PubChem (CID 158553168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).