4-(7-methoxychromenylium-2-yl)benzene-1,2-diol chloride

C16H13ClO4 — CID 10566458

IUPAC4-(7-methoxychromenylium-2-yl)benzene-1,2-diol chloride
SMILESCOc1ccc2ccc(-c3ccc(O)c(O)c3)[o+]c2c1.[Cl-]
InChIInChI=1S/C16H12O4.ClH/c1-19-12-5-2-10-4-7-15(20-16(10)9-12)11-3-6-13(17)14(18)8-11;/h2-9H,1H3,(H-,17,18);1H
InChIKeyYKKWJTNGQRCUHL-UHFFFAOYSA-N
MW304.73 g/mol
LogP0.80
Rot. Bonds2

About 4-(7-methoxychromenylium-2-yl)benzene-1,2-diol chloride

4-(7-methoxychromenylium-2-yl)benzene-1,2-diol chloride (PubChem CID 10566458) has the molecular formula C16H13ClO4 and a molecular weight of 304.73 g/mol. Its IUPAC name is 4-(7-methoxychromenylium-2-yl)benzene-1,2-diol chloride.

Molecular Properties

Compound Name4-(7-methoxychromenylium-2-yl)benzene-1,2-diol chloride
PubChem CID10566458
Molecular FormulaC16H13ClO4
Molecular Weight304.73 g/mol
Exact Mass304.05
IUPAC Name4-(7-methoxychromenylium-2-yl)benzene-1,2-diol chloride
SMILESCOc1ccc2ccc(-c3ccc(O)c(O)c3)[o+]c2c1.[Cl-]
InChIInChI=1S/C16H12O4.ClH/c1-19-12-5-2-10-4-7-15(20-16(10)9-12)11-3-6-13(17)14(18)8-11;/h2-9H,1H3,(H-,17,18);1H
InChIKeyYKKWJTNGQRCUHL-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': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze 4-(7-methoxychromenylium-2-yl)benzene-1,2-diol chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(7-methoxychromenylium-2-yl)benzene-1,2-diol chloride?
The IUPAC name of 4-(7-methoxychromenylium-2-yl)benzene-1,2-diol chloride (CID 10566458) is 4-(7-methoxychromenylium-2-yl)benzene-1,2-diol chloride.
What is the SMILES notation for 4-(7-methoxychromenylium-2-yl)benzene-1,2-diol chloride?
The canonical SMILES for 4-(7-methoxychromenylium-2-yl)benzene-1,2-diol chloride is COc1ccc2ccc(-c3ccc(O)c(O)c3)[o+]c2c1.[Cl-].
What is the InChIKey of 4-(7-methoxychromenylium-2-yl)benzene-1,2-diol chloride?
The InChIKey is YKKWJTNGQRCUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4.ClH/c1-19-12-5-2-10-4-7-15(20-16(10)9-12)11-3-6-13(17)14(18)8-11;/h2-9H,1H3,(H-,17,18);1H.
What are the key properties of 4-(7-methoxychromenylium-2-yl)benzene-1,2-diol chloride?
4-(7-methoxychromenylium-2-yl)benzene-1,2-diol 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 4-(7-methoxychromenylium-2-yl)benzene-1,2-diol chloride is sourced from PubChem (CID 10566458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).