2-(3-hydroxy-4-methoxyphenyl)chromenylium-7-ol chloride

C16H13ClO4 — CID 140893890

IUPAC2-(3-hydroxy-4-methoxyphenyl)chromenylium-7-ol chloride
SMILESCOc1ccc(-c2ccc3ccc(O)cc3[o+]2)cc1O.[Cl-]
InChIInChI=1S/C16H12O4.ClH/c1-19-15-7-4-11(8-13(15)18)14-6-3-10-2-5-12(17)9-16(10)20-14;/h2-9H,1H3,(H-,17,18);1H
InChIKeyAQDYPQQNLFBLAC-UHFFFAOYSA-N
MW304.73 g/mol
LogP0.80
Rot. Bonds2

About 2-(3-hydroxy-4-methoxyphenyl)chromenylium-7-ol chloride

2-(3-hydroxy-4-methoxyphenyl)chromenylium-7-ol chloride (PubChem CID 140893890) has the molecular formula C16H13ClO4 and a molecular weight of 304.73 g/mol. Its IUPAC name is 2-(3-hydroxy-4-methoxyphenyl)chromenylium-7-ol chloride.

Molecular Properties

Compound Name2-(3-hydroxy-4-methoxyphenyl)chromenylium-7-ol chloride
PubChem CID140893890
Molecular FormulaC16H13ClO4
Molecular Weight304.73 g/mol
Exact Mass304.05
IUPAC Name2-(3-hydroxy-4-methoxyphenyl)chromenylium-7-ol chloride
SMILESCOc1ccc(-c2ccc3ccc(O)cc3[o+]2)cc1O.[Cl-]
InChIInChI=1S/C16H12O4.ClH/c1-19-15-7-4-11(8-13(15)18)14-6-3-10-2-5-12(17)9-16(10)20-14;/h2-9H,1H3,(H-,17,18);1H
InChIKeyAQDYPQQNLFBLAC-UHFFFAOYSA-N
XLogP0.80
TPSA60.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Quercetin
CID 5280343
Tangeretin
CID 68077
Taxifolin
CID 439533
Myricetin
CID 5281672
Diosmetin
CID 5281612
Silibinin
CID 31553
Epigallocatechin Gallate
CID 65064
Hesperetin
CID 72281
(+)-Dihydromyricetin
CID 161557
Luteolin
CID 5280445
Hesperidin
CID 10621
Baicalein
CID 5281605

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-4-methoxyphenyl)chromenylium-7-ol chloride?
The IUPAC name of 2-(3-hydroxy-4-methoxyphenyl)chromenylium-7-ol chloride (CID 140893890) is 2-(3-hydroxy-4-methoxyphenyl)chromenylium-7-ol chloride.
What is the SMILES notation for 2-(3-hydroxy-4-methoxyphenyl)chromenylium-7-ol chloride?
The canonical SMILES for 2-(3-hydroxy-4-methoxyphenyl)chromenylium-7-ol chloride is COc1ccc(-c2ccc3ccc(O)cc3[o+]2)cc1O.[Cl-].
What is the InChIKey of 2-(3-hydroxy-4-methoxyphenyl)chromenylium-7-ol chloride?
The InChIKey is AQDYPQQNLFBLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4.ClH/c1-19-15-7-4-11(8-13(15)18)14-6-3-10-2-5-12(17)9-16(10)20-14;/h2-9H,1H3,(H-,17,18);1H.
What are the key properties of 2-(3-hydroxy-4-methoxyphenyl)chromenylium-7-ol chloride?
2-(3-hydroxy-4-methoxyphenyl)chromenylium-7-ol chloride has a molecular weight of 304.73 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-4-methoxyphenyl)chromenylium-7-ol chloride is sourced from PubChem (CID 140893890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).