(2Z,9R)-9-pyridin-4-yl-2-[(3,4,5-trifluorophenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione

C23H12F3NO4 — CID 124879049

IUPAC(2Z,9R)-9-pyridin-4-yl-2-[(3,4,5-trifluorophenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
SMILESO=C1C[C@H](c2ccncc2)c2c(ccc3c2O/C(=C\c2cc(F)c(F)c(F)c2)C3=O)O1
InChIInChI=1S/C23H12F3NO4/c24-15-7-11(8-16(25)21(15)26)9-18-22(29)13-1-2-17-20(23(13)31-18)14(10-19(28)30-17)12-3-5-27-6-4-12/h1-9,14H,10H2/b18-9-/t14-/m1/s1
InChIKeyPETOVOZHIMXHSX-BBSXFRJVSA-N
MW423.35 g/mol
LogP4.56
Rot. Bonds2

About (2Z,9R)-9-pyridin-4-yl-2-[(3,4,5-trifluorophenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione

(2Z,9R)-9-pyridin-4-yl-2-[(3,4,5-trifluorophenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione (PubChem CID 124879049) has the molecular formula C23H12F3NO4 and a molecular weight of 423.35 g/mol. Its IUPAC name is (2Z,9R)-9-pyridin-4-yl-2-[(3,4,5-trifluorophenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione.

Molecular Properties

Compound Name(2Z,9R)-9-pyridin-4-yl-2-[(3,4,5-trifluorophenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
PubChem CID124879049
Molecular FormulaC23H12F3NO4
Molecular Weight423.35 g/mol
Exact Mass423.07
IUPAC Name(2Z,9R)-9-pyridin-4-yl-2-[(3,4,5-trifluorophenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
SMILESO=C1C[C@H](c2ccncc2)c2c(ccc3c2O/C(=C\c2cc(F)c(F)c(F)c2)C3=O)O1
InChIInChI=1S/C23H12F3NO4/c24-15-7-11(8-16(25)21(15)26)9-18-22(29)13-1-2-17-20(23(13)31-18)14(10-19(28)30-17)12-3-5-27-6-4-12/h1-9,14H,10H2/b18-9-/t14-/m1/s1
InChIKeyPETOVOZHIMXHSX-BBSXFRJVSA-N
XLogP4.56
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.35
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2Z,9R)-2-benzylidene-9-pyridin-4-yl-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 124878656
(2Z,9R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-(3,4,5-trifluorophenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 124876181
(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-9-(4-hydroxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 127252858
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-9-(4-hydroxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 162976348
methyl 4-[(2Z,9R)-3,7-dioxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoate
CID 125122894
(2Z)-2-benzylidene-9-(2,3-dihydro-1,4-benzodioxin-6-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 110206822
(2E,9S)-2-benzylidene-9-(4-hydroxy-3,5-dimethoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 124877012
(2E)-9-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 176586158
(2E,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 99991304
(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-9-(3-hydroxy-4-methoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 127252728
(2Z)-9-(4-hydroxy-3,5-dimethoxyphenyl)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 110206306
4-[2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid
CID 163024314

Frequently Asked Questions

What is the IUPAC name of (2Z,9R)-9-pyridin-4-yl-2-[(3,4,5-trifluorophenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?
The IUPAC name of (2Z,9R)-9-pyridin-4-yl-2-[(3,4,5-trifluorophenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione (CID 124879049) is (2Z,9R)-9-pyridin-4-yl-2-[(3,4,5-trifluorophenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione.
What is the SMILES notation for (2Z,9R)-9-pyridin-4-yl-2-[(3,4,5-trifluorophenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?
The canonical SMILES for (2Z,9R)-9-pyridin-4-yl-2-[(3,4,5-trifluorophenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione is O=C1C[C@H](c2ccncc2)c2c(ccc3c2O/C(=C\c2cc(F)c(F)c(F)c2)C3=O)O1.
What is the InChIKey of (2Z,9R)-9-pyridin-4-yl-2-[(3,4,5-trifluorophenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?
The InChIKey is PETOVOZHIMXHSX-BBSXFRJVSA-N. The full InChI is InChI=1S/C23H12F3NO4/c24-15-7-11(8-16(25)21(15)26)9-18-22(29)13-1-2-17-20(23(13)31-18)14(10-19(28)30-17)12-3-5-27-6-4-12/h1-9,14H,10H2/b18-9-/t14-/m1/s1.
What are the key properties of (2Z,9R)-9-pyridin-4-yl-2-[(3,4,5-trifluorophenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?
(2Z,9R)-9-pyridin-4-yl-2-[(3,4,5-trifluorophenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione has a molecular weight of 423.35 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,9R)-9-pyridin-4-yl-2-[(3,4,5-trifluorophenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione is sourced from PubChem (CID 124879049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).