[hydroxy(methoxy)methylidene]-[4-(7-oxochromen-2-yl)phenyl]azanium chloride

C17H14ClNO4 — CID 137175985

IUPAC[hydroxy(methoxy)methylidene]-[4-(7-oxochromen-2-yl)phenyl]azanium chloride
SMILESCO/C(O)=[NH+]/c1ccc(-c2ccc3ccc(=O)cc-3o2)cc1.[Cl-]
InChIInChI=1S/C17H13NO4.ClH/c1-21-17(20)18-13-6-2-11(3-7-13)15-9-5-12-4-8-14(19)10-16(12)22-15;/h2-10H,1H3,(H,18,20);1H
InChIKeyQLUMKTYNGQKUEE-UHFFFAOYSA-N
MW331.76 g/mol
LogP-1.31
Rot. Bonds2

About [hydroxy(methoxy)methylidene]-[4-(7-oxochromen-2-yl)phenyl]azanium chloride

[hydroxy(methoxy)methylidene]-[4-(7-oxochromen-2-yl)phenyl]azanium chloride (PubChem CID 137175985) has the molecular formula C17H14ClNO4 and a molecular weight of 331.76 g/mol. Its IUPAC name is [hydroxy(methoxy)methylidene]-[4-(7-oxochromen-2-yl)phenyl]azanium chloride.

Molecular Properties

Compound Name[hydroxy(methoxy)methylidene]-[4-(7-oxochromen-2-yl)phenyl]azanium chloride
PubChem CID137175985
Molecular FormulaC17H14ClNO4
Molecular Weight331.76 g/mol
Exact Mass331.06
IUPAC Name[hydroxy(methoxy)methylidene]-[4-(7-oxochromen-2-yl)phenyl]azanium chloride
SMILESCO/C(O)=[NH+]/c1ccc(-c2ccc3ccc(=O)cc-3o2)cc1.[Cl-]
InChIInChI=1S/C17H13NO4.ClH/c1-21-17(20)18-13-6-2-11(3-7-13)15-9-5-12-4-8-14(19)10-16(12)22-15;/h2-10H,1H3,(H,18,20);1H
InChIKeyQLUMKTYNGQKUEE-UHFFFAOYSA-N
XLogP-1.31
TPSA73.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 5-1.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dihydroxyphenyl)chromen-7-one
CID 15517839
2-(4-hydroxy-3-methoxyphenyl)-6-phenylpyran-4-one
CID 10880922
2-methoxy-6-phenylpyran-4-one
CID 568371
2-(furan-2-yl)-6-phenylpyran-4-one
CID 10657547
2-(4-chlorophenyl)-6-(4-methylphenyl)pyran-4-one
CID 10756387
6-(4-chlorophenyl)-4-oxopyran-2-carboxylic acid
CID 12846712
5-hydroxy-2-(4-hydroxyphenyl)chromen-7-one;hydrochloride
CID 138397548
4-methoxy-6-(4-methoxyphenyl)pyran-2-one
CID 13237931
5-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]furan-2-carboxylic acid
CID 23967867
methyl 4-methoxy-2-oxo-6-phenylpyran-3-carboxylate
CID 14000298
(6-oxoxanthen-3-yl) hydrogen carbonate
CID 87871393
methyl 2-methoxy-5-(4-methoxyphenyl)furan-3-carboxylate
CID 10038329

Frequently Asked Questions

What is the IUPAC name of [hydroxy(methoxy)methylidene]-[4-(7-oxochromen-2-yl)phenyl]azanium chloride?
The IUPAC name of [hydroxy(methoxy)methylidene]-[4-(7-oxochromen-2-yl)phenyl]azanium chloride (CID 137175985) is [hydroxy(methoxy)methylidene]-[4-(7-oxochromen-2-yl)phenyl]azanium chloride.
What is the SMILES notation for [hydroxy(methoxy)methylidene]-[4-(7-oxochromen-2-yl)phenyl]azanium chloride?
The canonical SMILES for [hydroxy(methoxy)methylidene]-[4-(7-oxochromen-2-yl)phenyl]azanium chloride is CO/C(O)=[NH+]/c1ccc(-c2ccc3ccc(=O)cc-3o2)cc1.[Cl-].
What is the InChIKey of [hydroxy(methoxy)methylidene]-[4-(7-oxochromen-2-yl)phenyl]azanium chloride?
The InChIKey is QLUMKTYNGQKUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4.ClH/c1-21-17(20)18-13-6-2-11(3-7-13)15-9-5-12-4-8-14(19)10-16(12)22-15;/h2-10H,1H3,(H,18,20);1H.
What are the key properties of [hydroxy(methoxy)methylidene]-[4-(7-oxochromen-2-yl)phenyl]azanium chloride?
[hydroxy(methoxy)methylidene]-[4-(7-oxochromen-2-yl)phenyl]azanium chloride has a molecular weight of 331.76 g/mol, XLogP of -1.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy(methoxy)methylidene]-[4-(7-oxochromen-2-yl)phenyl]azanium chloride is sourced from PubChem (CID 137175985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).