ethyl 2-[(2-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-4,4,4-trifluoro-3-oxobutanoate

C23H23F3O4 — CID 10093580

IUPACethyl 2-[(2-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-4,4,4-trifluoro-3-oxobutanoate
SMILESCCOC(=O)C(Cc1ccc2c(c1)CCC(Cc1ccccc1)O2)C(=O)C(F)(F)F
InChIInChI=1S/C23H23F3O4/c1-2-29-22(28)19(21(27)23(24,25)26)14-16-8-11-20-17(12-16)9-10-18(30-20)13-15-6-4-3-5-7-15/h3-8,11-12,18-19H,2,9-10,13-14H2,1H3
InChIKeyOOLYDIZQZHTDEP-UHFFFAOYSA-N
MW420.43 g/mol
LogP4.48
Rot. Bonds7

About ethyl 2-[(2-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-4,4,4-trifluoro-3-oxobutanoate

ethyl 2-[(2-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-4,4,4-trifluoro-3-oxobutanoate (PubChem CID 10093580) has the molecular formula C23H23F3O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is ethyl 2-[(2-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-4,4,4-trifluoro-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[(2-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-4,4,4-trifluoro-3-oxobutanoate
PubChem CID10093580
Molecular FormulaC23H23F3O4
Molecular Weight420.43 g/mol
Exact Mass420.15
IUPAC Nameethyl 2-[(2-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-4,4,4-trifluoro-3-oxobutanoate
SMILESCCOC(=O)C(Cc1ccc2c(c1)CCC(Cc1ccccc1)O2)C(=O)C(F)(F)F
InChIInChI=1S/C23H23F3O4/c1-2-29-22(28)19(21(27)23(24,25)26)14-16-8-11-20-17(12-16)9-10-18(30-20)13-15-6-4-3-5-7-15/h3-8,11-12,18-19H,2,9-10,13-14H2,1H3
InChIKeyOOLYDIZQZHTDEP-UHFFFAOYSA-N
XLogP4.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-4,4,4-trifluoro-3-oxobutanoate?
The IUPAC name of ethyl 2-[(2-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-4,4,4-trifluoro-3-oxobutanoate (CID 10093580) is ethyl 2-[(2-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-4,4,4-trifluoro-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[(2-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-4,4,4-trifluoro-3-oxobutanoate?
The canonical SMILES for ethyl 2-[(2-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-4,4,4-trifluoro-3-oxobutanoate is CCOC(=O)C(Cc1ccc2c(c1)CCC(Cc1ccccc1)O2)C(=O)C(F)(F)F.
What is the InChIKey of ethyl 2-[(2-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-4,4,4-trifluoro-3-oxobutanoate?
The InChIKey is OOLYDIZQZHTDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3O4/c1-2-29-22(28)19(21(27)23(24,25)26)14-16-8-11-20-17(12-16)9-10-18(30-20)13-15-6-4-3-5-7-15/h3-8,11-12,18-19H,2,9-10,13-14H2,1H3.
What are the key properties of ethyl 2-[(2-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-4,4,4-trifluoro-3-oxobutanoate?
ethyl 2-[(2-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-4,4,4-trifluoro-3-oxobutanoate has a molecular weight of 420.43 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-benzyl-3,4-dihydro-2H-chromen-6-yl)methyl]-4,4,4-trifluoro-3-oxobutanoate is sourced from PubChem (CID 10093580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).