7-phenoxy-3-(pyridin-1-ium-3-carbonyl)chromen-4-one chloride

C21H14ClNO4 — CID 139885751

IUPAC7-phenoxy-3-(pyridin-1-ium-3-carbonyl)chromen-4-one chloride
SMILESO=C(c1ccc[nH+]c1)c1coc2cc(Oc3ccccc3)ccc2c1=O.[Cl-]
InChIInChI=1S/C21H13NO4.ClH/c23-20(14-5-4-10-22-12-14)18-13-25-19-11-16(8-9-17(19)21(18)24)26-15-6-2-1-3-7-15;/h1-13H;1H
InChIKeyQAXPNKAQHFHAOD-UHFFFAOYSA-N
MW379.80 g/mol
LogP0.63
Rot. Bonds4

About 7-phenoxy-3-(pyridin-1-ium-3-carbonyl)chromen-4-one chloride

7-phenoxy-3-(pyridin-1-ium-3-carbonyl)chromen-4-one chloride (PubChem CID 139885751) has the molecular formula C21H14ClNO4 and a molecular weight of 379.80 g/mol. Its IUPAC name is 7-phenoxy-3-(pyridin-1-ium-3-carbonyl)chromen-4-one chloride.

Molecular Properties

Compound Name7-phenoxy-3-(pyridin-1-ium-3-carbonyl)chromen-4-one chloride
PubChem CID139885751
Molecular FormulaC21H14ClNO4
Molecular Weight379.80 g/mol
Exact Mass379.06
IUPAC Name7-phenoxy-3-(pyridin-1-ium-3-carbonyl)chromen-4-one chloride
SMILESO=C(c1ccc[nH+]c1)c1coc2cc(Oc3ccccc3)ccc2c1=O.[Cl-]
InChIInChI=1S/C21H13NO4.ClH/c23-20(14-5-4-10-22-12-14)18-13-25-19-11-16(8-9-17(19)21(18)24)26-15-6-2-1-3-7-15;/h1-13H;1H
InChIKeyQAXPNKAQHFHAOD-UHFFFAOYSA-N
XLogP0.63
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.80
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-phenoxy-3-(pyridine-4-carbonyl)chromen-4-one
CID 139885740
3-[5-methyl-6-(methylamino)pyridine-3-carbonyl]-7-phenoxychromen-4-one
CID 139885678
3-(cyclopropanecarbonyl)-7-phenoxychromen-4-one
CID 139885698
3-acetyl-7-(4-methoxyphenoxy)chromen-4-one
CID 139885668
3-benzoyl-6-methoxychromen-4-one
CID 747889
[4-oxo-3-(4-phenylphenoxy)chromen-7-yl] pyridine-3-carboxylate
CID 2245682
methyl 5-(4-oxo-7-phenoxychromen-3-yl)furan-2-carboxylate
CID 139885692
(4-oxo-3-phenoxychromen-7-yl) 2-aminopropanoate
CID 21204069
(4-oxo-3-phenylchromen-7-yl) 2-phenoxyacetate
CID 8913011
2-(4-oxo-3-phenoxychromen-7-yl)oxypropanoic acid
CID 21180140
2-(4-oxo-3-phenoxychromen-7-yl)oxy-2-phenylacetic acid
CID 20994413
(4-oxo-3-phenylchromen-7-yl) 2-methoxyacetate
CID 23965769

Frequently Asked Questions

What is the IUPAC name of 7-phenoxy-3-(pyridin-1-ium-3-carbonyl)chromen-4-one chloride?
The IUPAC name of 7-phenoxy-3-(pyridin-1-ium-3-carbonyl)chromen-4-one chloride (CID 139885751) is 7-phenoxy-3-(pyridin-1-ium-3-carbonyl)chromen-4-one chloride.
What is the SMILES notation for 7-phenoxy-3-(pyridin-1-ium-3-carbonyl)chromen-4-one chloride?
The canonical SMILES for 7-phenoxy-3-(pyridin-1-ium-3-carbonyl)chromen-4-one chloride is O=C(c1ccc[nH+]c1)c1coc2cc(Oc3ccccc3)ccc2c1=O.[Cl-].
What is the InChIKey of 7-phenoxy-3-(pyridin-1-ium-3-carbonyl)chromen-4-one chloride?
The InChIKey is QAXPNKAQHFHAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13NO4.ClH/c23-20(14-5-4-10-22-12-14)18-13-25-19-11-16(8-9-17(19)21(18)24)26-15-6-2-1-3-7-15;/h1-13H;1H.
What are the key properties of 7-phenoxy-3-(pyridin-1-ium-3-carbonyl)chromen-4-one chloride?
7-phenoxy-3-(pyridin-1-ium-3-carbonyl)chromen-4-one chloride has a molecular weight of 379.80 g/mol, XLogP of 0.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenoxy-3-(pyridin-1-ium-3-carbonyl)chromen-4-one chloride is sourced from PubChem (CID 139885751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).