7-[[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methoxy]-6-methoxychromen-2-one

C23H19FNO4+ — CID 118988685

IUPAC7-[[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methoxy]-6-methoxychromen-2-one
SMILESCOc1cc2ccc(=O)oc2cc1OCc1cc[n+](Cc2cccc(F)c2)cc1
InChIInChI=1S/C23H19FNO4/c1-27-21-12-18-5-6-23(26)29-20(18)13-22(21)28-15-16-7-9-25(10-8-16)14-17-3-2-4-19(24)11-17/h2-13H,14-15H2,1H3/q+1
InChIKeyPKUUFLYLEKWCOO-UHFFFAOYSA-N
MW392.41 g/mol
LogP3.86
Rot. Bonds6

About 7-[[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methoxy]-6-methoxychromen-2-one

7-[[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methoxy]-6-methoxychromen-2-one (PubChem CID 118988685) has the molecular formula C23H19FNO4+ and a molecular weight of 392.41 g/mol. Its IUPAC name is 7-[[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methoxy]-6-methoxychromen-2-one.

Molecular Properties

Compound Name7-[[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methoxy]-6-methoxychromen-2-one
PubChem CID118988685
Molecular FormulaC23H19FNO4+
Molecular Weight392.41 g/mol
Exact Mass392.13
IUPAC Name7-[[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methoxy]-6-methoxychromen-2-one
SMILESCOc1cc2ccc(=O)oc2cc1OCc1cc[n+](Cc2cccc(F)c2)cc1
InChIInChI=1S/C23H19FNO4/c1-27-21-12-18-5-6-23(26)29-20(18)13-22(21)28-15-16-7-9-25(10-8-16)14-17-3-2-4-19(24)11-17/h2-13H,14-15H2,1H3/q+1
InChIKeyPKUUFLYLEKWCOO-UHFFFAOYSA-N
XLogP3.86
TPSA52.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methoxy]-6-methoxychromen-2-one?
The IUPAC name of 7-[[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methoxy]-6-methoxychromen-2-one (CID 118988685) is 7-[[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methoxy]-6-methoxychromen-2-one.
What is the SMILES notation for 7-[[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methoxy]-6-methoxychromen-2-one?
The canonical SMILES for 7-[[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methoxy]-6-methoxychromen-2-one is COc1cc2ccc(=O)oc2cc1OCc1cc[n+](Cc2cccc(F)c2)cc1.
What is the InChIKey of 7-[[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methoxy]-6-methoxychromen-2-one?
The InChIKey is PKUUFLYLEKWCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FNO4/c1-27-21-12-18-5-6-23(26)29-20(18)13-22(21)28-15-16-7-9-25(10-8-16)14-17-3-2-4-19(24)11-17/h2-13H,14-15H2,1H3/q+1.
What are the key properties of 7-[[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methoxy]-6-methoxychromen-2-one?
7-[[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methoxy]-6-methoxychromen-2-one has a molecular weight of 392.41 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methoxy]-6-methoxychromen-2-one is sourced from PubChem (CID 118988685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).