7-[[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]-4-(trifluoromethyl)chromen-2-one

C20H14F3NO6 — CID 2028618

IUPAC7-[[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]-4-(trifluoromethyl)chromen-2-one
SMILESCOc1ccc2c(c1OC)C(=O)O[C@@H]2Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIInChI=1S/C20H14F3NO6/c1-27-13-6-5-11-16(17(13)28-2)19(26)30-18(11)24-9-3-4-10-12(20(21,22)23)8-15(25)29-14(10)7-9/h3-8,18,24H,1-2H3/t18-/m0/s1
InChIKeyNGNWOWJIPFMNPJ-SFHVURJKSA-N
MW421.33 g/mol
LogP4.11
Rot. Bonds4

About 7-[[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]-4-(trifluoromethyl)chromen-2-one

7-[[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]-4-(trifluoromethyl)chromen-2-one (PubChem CID 2028618) has the molecular formula C20H14F3NO6 and a molecular weight of 421.33 g/mol. Its IUPAC name is 7-[[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]-4-(trifluoromethyl)chromen-2-one.

Molecular Properties

Compound Name7-[[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]-4-(trifluoromethyl)chromen-2-one
PubChem CID2028618
Molecular FormulaC20H14F3NO6
Molecular Weight421.33 g/mol
Exact Mass421.08
IUPAC Name7-[[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]-4-(trifluoromethyl)chromen-2-one
SMILESCOc1ccc2c(c1OC)C(=O)O[C@@H]2Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIInChI=1S/C20H14F3NO6/c1-27-13-6-5-11-16(17(13)28-2)19(26)30-18(11)24-9-3-4-10-12(20(21,22)23)8-15(25)29-14(10)7-9/h3-8,18,24H,1-2H3/t18-/m0/s1
InChIKeyNGNWOWJIPFMNPJ-SFHVURJKSA-N
XLogP4.11
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.33
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]-4-(trifluoromethyl)chromen-2-one?
The IUPAC name of 7-[[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]-4-(trifluoromethyl)chromen-2-one (CID 2028618) is 7-[[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]-4-(trifluoromethyl)chromen-2-one.
What is the SMILES notation for 7-[[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]-4-(trifluoromethyl)chromen-2-one?
The canonical SMILES for 7-[[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]-4-(trifluoromethyl)chromen-2-one is COc1ccc2c(c1OC)C(=O)O[C@@H]2Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1.
What is the InChIKey of 7-[[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]-4-(trifluoromethyl)chromen-2-one?
The InChIKey is NGNWOWJIPFMNPJ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H14F3NO6/c1-27-13-6-5-11-16(17(13)28-2)19(26)30-18(11)24-9-3-4-10-12(20(21,22)23)8-15(25)29-14(10)7-9/h3-8,18,24H,1-2H3/t18-/m0/s1.
What are the key properties of 7-[[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]-4-(trifluoromethyl)chromen-2-one?
7-[[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]-4-(trifluoromethyl)chromen-2-one has a molecular weight of 421.33 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]-4-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 2028618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).