ethyl 2-(3-benzyl-3,4-dihydro-2H-chromen-7-yl)-4-(trifluoromethyl)benzoate

C26H23F3O3 — CID 23288069

IUPACethyl 2-(3-benzyl-3,4-dihydro-2H-chromen-7-yl)-4-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(C(F)(F)F)cc1-c1ccc2c(c1)OCC(Cc1ccccc1)C2
InChIInChI=1S/C26H23F3O3/c1-2-31-25(30)22-11-10-21(26(27,28)29)15-23(22)19-8-9-20-13-18(16-32-24(20)14-19)12-17-6-4-3-5-7-17/h3-11,14-15,18H,2,12-13,16H2,1H3
InChIKeyLUDSIUISGGELKW-UHFFFAOYSA-N
MW440.46 g/mol
LogP6.34
Rot. Bonds5

About ethyl 2-(3-benzyl-3,4-dihydro-2H-chromen-7-yl)-4-(trifluoromethyl)benzoate

ethyl 2-(3-benzyl-3,4-dihydro-2H-chromen-7-yl)-4-(trifluoromethyl)benzoate (PubChem CID 23288069) has the molecular formula C26H23F3O3 and a molecular weight of 440.46 g/mol. Its IUPAC name is ethyl 2-(3-benzyl-3,4-dihydro-2H-chromen-7-yl)-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-(3-benzyl-3,4-dihydro-2H-chromen-7-yl)-4-(trifluoromethyl)benzoate
PubChem CID23288069
Molecular FormulaC26H23F3O3
Molecular Weight440.46 g/mol
Exact Mass440.16
IUPAC Nameethyl 2-(3-benzyl-3,4-dihydro-2H-chromen-7-yl)-4-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(C(F)(F)F)cc1-c1ccc2c(c1)OCC(Cc1ccccc1)C2
InChIInChI=1S/C26H23F3O3/c1-2-31-25(30)22-11-10-21(26(27,28)29)15-23(22)19-8-9-20-13-18(16-32-24(20)14-19)12-17-6-4-3-5-7-17/h3-11,14-15,18H,2,12-13,16H2,1H3
InChIKeyLUDSIUISGGELKW-UHFFFAOYSA-N
XLogP6.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.46
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-benzyl-3,4-dihydro-2H-chromen-7-yl)-4-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 2-(3-benzyl-3,4-dihydro-2H-chromen-7-yl)-4-(trifluoromethyl)benzoate (CID 23288069) is ethyl 2-(3-benzyl-3,4-dihydro-2H-chromen-7-yl)-4-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 2-(3-benzyl-3,4-dihydro-2H-chromen-7-yl)-4-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 2-(3-benzyl-3,4-dihydro-2H-chromen-7-yl)-4-(trifluoromethyl)benzoate is CCOC(=O)c1ccc(C(F)(F)F)cc1-c1ccc2c(c1)OCC(Cc1ccccc1)C2.
What is the InChIKey of ethyl 2-(3-benzyl-3,4-dihydro-2H-chromen-7-yl)-4-(trifluoromethyl)benzoate?
The InChIKey is LUDSIUISGGELKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3O3/c1-2-31-25(30)22-11-10-21(26(27,28)29)15-23(22)19-8-9-20-13-18(16-32-24(20)14-19)12-17-6-4-3-5-7-17/h3-11,14-15,18H,2,12-13,16H2,1H3.
What are the key properties of ethyl 2-(3-benzyl-3,4-dihydro-2H-chromen-7-yl)-4-(trifluoromethyl)benzoate?
ethyl 2-(3-benzyl-3,4-dihydro-2H-chromen-7-yl)-4-(trifluoromethyl)benzoate has a molecular weight of 440.46 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-benzyl-3,4-dihydro-2H-chromen-7-yl)-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 23288069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).