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

C20H14F3NO6 — CID 3443986

IUPAC7-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-4-(trifluoromethyl)chromen-2-one
SMILESCOc1ccc2c(c1OC)C(=O)OC2Nc1ccc2c(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
InChIKeyNGNWOWJIPFMNPJ-UHFFFAOYSA-N
MW421.33 g/mol
LogP4.11
Rot. Bonds4

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

7-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-4-(trifluoromethyl)chromen-2-one (PubChem CID 3443986) has the molecular formula C20H14F3NO6 and a molecular weight of 421.33 g/mol. Its IUPAC name is 7-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-4-(trifluoromethyl)chromen-2-one.

Molecular Properties

Compound Name7-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-4-(trifluoromethyl)chromen-2-one
PubChem CID3443986
Molecular FormulaC20H14F3NO6
Molecular Weight421.33 g/mol
Exact Mass421.08
IUPAC Name7-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-4-(trifluoromethyl)chromen-2-one
SMILESCOc1ccc2c(c1OC)C(=O)OC2Nc1ccc2c(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
InChIKeyNGNWOWJIPFMNPJ-UHFFFAOYSA-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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Related Compounds

7-[[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]-4-(trifluoromethyl)chromen-2-one
CID 2028618
3-(3,4-dimethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3771406
(3R)-3-(3-fluoroanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 914872
3-anilino-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 2849172
(3S)-3-(3-iodoanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 7657817
3-[[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]benzoic acid
CID 7657786
3-(4-ethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3627460
(3R)-3-[4-(diethylamino)anilino]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 7574660
3-(4-ethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 2863991
4-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]benzamide
CID 42649057
3-(2,6-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3807565
(3R)-3-(2,6-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 949985

Frequently Asked Questions

What is the IUPAC name of 7-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-4-(trifluoromethyl)chromen-2-one?
The IUPAC name of 7-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-4-(trifluoromethyl)chromen-2-one (CID 3443986) is 7-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-4-(trifluoromethyl)chromen-2-one.
What is the SMILES notation for 7-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-4-(trifluoromethyl)chromen-2-one?
The canonical SMILES for 7-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-4-(trifluoromethyl)chromen-2-one is COc1ccc2c(c1OC)C(=O)OC2Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1.
What is the InChIKey of 7-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-4-(trifluoromethyl)chromen-2-one?
The InChIKey is NGNWOWJIPFMNPJ-UHFFFAOYSA-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.
What are the key properties of 7-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-4-(trifluoromethyl)chromen-2-one?
7-[(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-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-4-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 3443986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).