1-[5-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-3-yl]but-3-en-2-one

C20H17F3O3 — CID 147127027

IUPAC1-[5-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-3-yl]but-3-en-2-one
SMILESC=CC(=O)CC1COc2cccc(Oc3ccc(C(F)(F)F)cc3)c2C1
InChIInChI=1S/C20H17F3O3/c1-2-15(24)10-13-11-17-18(25-12-13)4-3-5-19(17)26-16-8-6-14(7-9-16)20(21,22)23/h2-9,13H,1,10-12H2
InChIKeyBPMINAAJNNFDKW-UHFFFAOYSA-N
MW362.35 g/mol
LogP5.19
Rot. Bonds5

About 1-[5-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-3-yl]but-3-en-2-one

1-[5-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-3-yl]but-3-en-2-one (PubChem CID 147127027) has the molecular formula C20H17F3O3 and a molecular weight of 362.35 g/mol. Its IUPAC name is 1-[5-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-3-yl]but-3-en-2-one.

Molecular Properties

Compound Name1-[5-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-3-yl]but-3-en-2-one
PubChem CID147127027
Molecular FormulaC20H17F3O3
Molecular Weight362.35 g/mol
Exact Mass362.11
IUPAC Name1-[5-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-3-yl]but-3-en-2-one
SMILESC=CC(=O)CC1COc2cccc(Oc3ccc(C(F)(F)F)cc3)c2C1
InChIInChI=1S/C20H17F3O3/c1-2-15(24)10-13-11-17-18(25-12-13)4-3-5-19(17)26-16-8-6-14(7-9-16)20(21,22)23/h2-9,13H,1,10-12H2
InChIKeyBPMINAAJNNFDKW-UHFFFAOYSA-N
XLogP5.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.35
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-3-yl]but-3-en-2-one?
The IUPAC name of 1-[5-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-3-yl]but-3-en-2-one (CID 147127027) is 1-[5-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-3-yl]but-3-en-2-one.
What is the SMILES notation for 1-[5-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-3-yl]but-3-en-2-one?
The canonical SMILES for 1-[5-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-3-yl]but-3-en-2-one is C=CC(=O)CC1COc2cccc(Oc3ccc(C(F)(F)F)cc3)c2C1.
What is the InChIKey of 1-[5-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-3-yl]but-3-en-2-one?
The InChIKey is BPMINAAJNNFDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3O3/c1-2-15(24)10-13-11-17-18(25-12-13)4-3-5-19(17)26-16-8-6-14(7-9-16)20(21,22)23/h2-9,13H,1,10-12H2.
What are the key properties of 1-[5-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-3-yl]but-3-en-2-one?
1-[5-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-3-yl]but-3-en-2-one has a molecular weight of 362.35 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-3-yl]but-3-en-2-one is sourced from PubChem (CID 147127027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).