3-[(E)-3-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]-8-methoxychromen-2-one

C25H19FNO4+ — CID 71455874

IUPAC3-[(E)-3-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]-8-methoxychromen-2-one
SMILESCOc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4ccccc4F)cc3)c(=O)oc12
InChIInChI=1S/C25H19FNO4/c1-30-23-8-4-6-18-15-20(25(29)31-24(18)23)22(28)10-9-17-11-13-27(14-12-17)16-19-5-2-3-7-21(19)26/h2-15H,16H2,1H3/q+1/b10-9+
InChIKeyDBAJLGFEYKGXEK-MDZDMXLPSA-N
MW416.43 g/mol
LogP4.17
Rot. Bonds6

About 3-[(E)-3-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]-8-methoxychromen-2-one

3-[(E)-3-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]-8-methoxychromen-2-one (PubChem CID 71455874) has the molecular formula C25H19FNO4+ and a molecular weight of 416.43 g/mol. Its IUPAC name is 3-[(E)-3-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]-8-methoxychromen-2-one.

Molecular Properties

Compound Name3-[(E)-3-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]-8-methoxychromen-2-one
PubChem CID71455874
Molecular FormulaC25H19FNO4+
Molecular Weight416.43 g/mol
Exact Mass416.13
IUPAC Name3-[(E)-3-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]-8-methoxychromen-2-one
SMILESCOc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4ccccc4F)cc3)c(=O)oc12
InChIInChI=1S/C25H19FNO4/c1-30-23-8-4-6-18-15-20(25(29)31-24(18)23)22(28)10-9-17-11-13-27(14-12-17)16-19-5-2-3-7-21(19)26/h2-15H,16H2,1H3/q+1/b10-9+
InChIKeyDBAJLGFEYKGXEK-MDZDMXLPSA-N
XLogP4.17
TPSA60.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-3-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]-8-methoxychromen-2-one
CID 71450515
8-methoxy-3-[(E)-3-(1-phenacylpyridin-1-ium-4-yl)prop-2-enoyl]chromen-2-one
CID 72723493
(E)-1-(7-methoxy-1-benzofuran-2-yl)-3-phenylprop-2-en-1-one
CID 8830594
N-(2-fluorophenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 749756
8-methoxy-3-(2-pyridin-1-ium-1-ylacetyl)chromen-2-one chloride
CID 18558477
(4-fluorophenyl) 8-methoxy-2-oxochromene-3-carboxylate
CID 1264861
N-[2-(2-fluorophenoxy)pyrimidin-5-yl]-8-methoxy-2-oxochromene-3-carboxamide
CID 122302958
6-bromo-3-[(E)-3-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]chromen-2-one chloride
CID 71457731
N-(2,6-diethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 7470756
N-(2-ethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 708002
3-(4-chlorophenyl)-1-(7-methoxy-1-benzofuran-2-yl)prop-2-en-1-one;hydrochloride
CID 70634731
N-[2-(4-fluorophenyl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide
CID 26795926

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]-8-methoxychromen-2-one?
The IUPAC name of 3-[(E)-3-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]-8-methoxychromen-2-one (CID 71455874) is 3-[(E)-3-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]-8-methoxychromen-2-one.
What is the SMILES notation for 3-[(E)-3-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]-8-methoxychromen-2-one?
The canonical SMILES for 3-[(E)-3-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]-8-methoxychromen-2-one is COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4ccccc4F)cc3)c(=O)oc12.
What is the InChIKey of 3-[(E)-3-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]-8-methoxychromen-2-one?
The InChIKey is DBAJLGFEYKGXEK-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H19FNO4/c1-30-23-8-4-6-18-15-20(25(29)31-24(18)23)22(28)10-9-17-11-13-27(14-12-17)16-19-5-2-3-7-21(19)26/h2-15H,16H2,1H3/q+1/b10-9+.
What are the key properties of 3-[(E)-3-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]-8-methoxychromen-2-one?
3-[(E)-3-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]-8-methoxychromen-2-one has a molecular weight of 416.43 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]-8-methoxychromen-2-one is sourced from PubChem (CID 71455874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).