[(2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl] (E)-3-(5-fluoro-2-pyridinyl)prop-2-enoate

C25H20FNO7 — CID 135201943

IUPAC[(2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl] (E)-3-(5-fluoro-2-pyridinyl)prop-2-enoate
SMILESCOc1ccc([C@@H]2CC(=O)c3c(O)cc(OC(=O)/C=C/c4ccc(F)cn4)cc3O2)cc1OC
InChIInChI=1S/C25H20FNO7/c1-31-20-7-3-14(9-22(20)32-2)21-12-19(29)25-18(28)10-17(11-23(25)34-21)33-24(30)8-6-16-5-4-15(26)13-27-16/h3-11,13,21,28H,12H2,1-2H3/b8-6+/t21-/m0/s1
InChIKeyCXXGDSAHZYUNCS-PVHVJQTOSA-N
MW465.43 g/mol
LogP4.27
Rot. Bonds6

About [(2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl] (E)-3-(5-fluoro-2-pyridinyl)prop-2-enoate

[(2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl] (E)-3-(5-fluoro-2-pyridinyl)prop-2-enoate (PubChem CID 135201943) has the molecular formula C25H20FNO7 and a molecular weight of 465.43 g/mol. Its IUPAC name is [(2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl] (E)-3-(5-fluoro-2-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl] (E)-3-(5-fluoro-2-pyridinyl)prop-2-enoate
PubChem CID135201943
Molecular FormulaC25H20FNO7
Molecular Weight465.43 g/mol
Exact Mass465.12
IUPAC Name[(2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl] (E)-3-(5-fluoro-2-pyridinyl)prop-2-enoate
SMILESCOc1ccc([C@@H]2CC(=O)c3c(O)cc(OC(=O)/C=C/c4ccc(F)cn4)cc3O2)cc1OC
InChIInChI=1S/C25H20FNO7/c1-31-20-7-3-14(9-22(20)32-2)21-12-19(29)25-18(28)10-17(11-23(25)34-21)33-24(30)8-6-16-5-4-15(26)13-27-16/h3-11,13,21,28H,12H2,1-2H3/b8-6+/t21-/m0/s1
InChIKeyCXXGDSAHZYUNCS-PVHVJQTOSA-N
XLogP4.27
TPSA104.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl] (E)-3-(5-fluoro-2-pyridinyl)prop-2-enoate?
The IUPAC name of [(2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl] (E)-3-(5-fluoro-2-pyridinyl)prop-2-enoate (CID 135201943) is [(2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl] (E)-3-(5-fluoro-2-pyridinyl)prop-2-enoate.
What is the SMILES notation for [(2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl] (E)-3-(5-fluoro-2-pyridinyl)prop-2-enoate?
The canonical SMILES for [(2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl] (E)-3-(5-fluoro-2-pyridinyl)prop-2-enoate is COc1ccc([C@@H]2CC(=O)c3c(O)cc(OC(=O)/C=C/c4ccc(F)cn4)cc3O2)cc1OC.
What is the InChIKey of [(2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl] (E)-3-(5-fluoro-2-pyridinyl)prop-2-enoate?
The InChIKey is CXXGDSAHZYUNCS-PVHVJQTOSA-N. The full InChI is InChI=1S/C25H20FNO7/c1-31-20-7-3-14(9-22(20)32-2)21-12-19(29)25-18(28)10-17(11-23(25)34-21)33-24(30)8-6-16-5-4-15(26)13-27-16/h3-11,13,21,28H,12H2,1-2H3/b8-6+/t21-/m0/s1.
What are the key properties of [(2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl] (E)-3-(5-fluoro-2-pyridinyl)prop-2-enoate?
[(2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl] (E)-3-(5-fluoro-2-pyridinyl)prop-2-enoate has a molecular weight of 465.43 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl] (E)-3-(5-fluoro-2-pyridinyl)prop-2-enoate is sourced from PubChem (CID 135201943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).