(2R,3R)-3-hydroxy-7-methoxy-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-4-one

C17H13F3O4 — CID 16758558

IUPAC(2R,3R)-3-hydroxy-7-methoxy-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-4-one
SMILESCOc1ccc2c(c1)O[C@H](c1cccc(C(F)(F)F)c1)[C@@H](O)C2=O
InChIInChI=1S/C17H13F3O4/c1-23-11-5-6-12-13(8-11)24-16(15(22)14(12)21)9-3-2-4-10(7-9)17(18,19)20/h2-8,15-16,22H,1H3/t15-,16+/m0/s1
InChIKeyBURAIKRKMDXXHD-JKSUJKDBSA-N
MW338.28 g/mol
LogP3.39
Rot. Bonds2

About (2R,3R)-3-hydroxy-7-methoxy-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-4-one

(2R,3R)-3-hydroxy-7-methoxy-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-4-one (PubChem CID 16758558) has the molecular formula C17H13F3O4 and a molecular weight of 338.28 g/mol. Its IUPAC name is (2R,3R)-3-hydroxy-7-methoxy-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2R,3R)-3-hydroxy-7-methoxy-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-4-one
PubChem CID16758558
Molecular FormulaC17H13F3O4
Molecular Weight338.28 g/mol
Exact Mass338.08
IUPAC Name(2R,3R)-3-hydroxy-7-methoxy-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-4-one
SMILESCOc1ccc2c(c1)O[C@H](c1cccc(C(F)(F)F)c1)[C@@H](O)C2=O
InChIInChI=1S/C17H13F3O4/c1-23-11-5-6-12-13(8-11)24-16(15(22)14(12)21)9-3-2-4-10(7-9)17(18,19)20/h2-8,15-16,22H,1H3/t15-,16+/m0/s1
InChIKeyBURAIKRKMDXXHD-JKSUJKDBSA-N
XLogP3.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.28
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-hydroxy-7-methoxy-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-4-one?
The IUPAC name of (2R,3R)-3-hydroxy-7-methoxy-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-4-one (CID 16758558) is (2R,3R)-3-hydroxy-7-methoxy-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2R,3R)-3-hydroxy-7-methoxy-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-4-one?
The canonical SMILES for (2R,3R)-3-hydroxy-7-methoxy-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-4-one is COc1ccc2c(c1)O[C@H](c1cccc(C(F)(F)F)c1)[C@@H](O)C2=O.
What is the InChIKey of (2R,3R)-3-hydroxy-7-methoxy-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-4-one?
The InChIKey is BURAIKRKMDXXHD-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H13F3O4/c1-23-11-5-6-12-13(8-11)24-16(15(22)14(12)21)9-3-2-4-10(7-9)17(18,19)20/h2-8,15-16,22H,1H3/t15-,16+/m0/s1.
What are the key properties of (2R,3R)-3-hydroxy-7-methoxy-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-4-one?
(2R,3R)-3-hydroxy-7-methoxy-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-4-one has a molecular weight of 338.28 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-hydroxy-7-methoxy-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 16758558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).