4-(2-methoxybenzo[f]chromen-4-ium-3-yl)benzene-1,2-diol

C20H15O4+ — CID 102065241

IUPAC4-(2-methoxybenzo[f]chromen-4-ium-3-yl)benzene-1,2-diol
SMILESCOc1cc2c(ccc3ccccc32)[o+]c1-c1ccc(O)c(O)c1
InChIInChI=1S/C20H14O4/c1-23-19-11-15-14-5-3-2-4-12(14)7-9-18(15)24-20(19)13-6-8-16(21)17(22)10-13/h2-11H,1H3,(H-,21,22)/p+1
InChIKeyLLIMVJWENJNCEJ-UHFFFAOYSA-O
MW319.34 g/mol
LogP4.95
Rot. Bonds2

About 4-(2-methoxybenzo[f]chromen-4-ium-3-yl)benzene-1,2-diol

4-(2-methoxybenzo[f]chromen-4-ium-3-yl)benzene-1,2-diol (PubChem CID 102065241) has the molecular formula C20H15O4+ and a molecular weight of 319.34 g/mol. Its IUPAC name is 4-(2-methoxybenzo[f]chromen-4-ium-3-yl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(2-methoxybenzo[f]chromen-4-ium-3-yl)benzene-1,2-diol
PubChem CID102065241
Molecular FormulaC20H15O4+
Molecular Weight319.34 g/mol
Exact Mass319.10
IUPAC Name4-(2-methoxybenzo[f]chromen-4-ium-3-yl)benzene-1,2-diol
SMILESCOc1cc2c(ccc3ccccc32)[o+]c1-c1ccc(O)c(O)c1
InChIInChI=1S/C20H14O4/c1-23-19-11-15-14-5-3-2-4-12(14)7-9-18(15)24-20(19)13-6-8-16(21)17(22)10-13/h2-11H,1H3,(H-,21,22)/p+1
InChIKeyLLIMVJWENJNCEJ-UHFFFAOYSA-O
XLogP4.95
TPSA60.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 54.95
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxybenzo[f]chromen-4-ium-3-yl)benzene-1,2-diol?
The IUPAC name of 4-(2-methoxybenzo[f]chromen-4-ium-3-yl)benzene-1,2-diol (CID 102065241) is 4-(2-methoxybenzo[f]chromen-4-ium-3-yl)benzene-1,2-diol.
What is the SMILES notation for 4-(2-methoxybenzo[f]chromen-4-ium-3-yl)benzene-1,2-diol?
The canonical SMILES for 4-(2-methoxybenzo[f]chromen-4-ium-3-yl)benzene-1,2-diol is COc1cc2c(ccc3ccccc32)[o+]c1-c1ccc(O)c(O)c1.
What is the InChIKey of 4-(2-methoxybenzo[f]chromen-4-ium-3-yl)benzene-1,2-diol?
The InChIKey is LLIMVJWENJNCEJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H14O4/c1-23-19-11-15-14-5-3-2-4-12(14)7-9-18(15)24-20(19)13-6-8-16(21)17(22)10-13/h2-11H,1H3,(H-,21,22)/p+1.
What are the key properties of 4-(2-methoxybenzo[f]chromen-4-ium-3-yl)benzene-1,2-diol?
4-(2-methoxybenzo[f]chromen-4-ium-3-yl)benzene-1,2-diol has a molecular weight of 319.34 g/mol, XLogP of 4.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxybenzo[f]chromen-4-ium-3-yl)benzene-1,2-diol is sourced from PubChem (CID 102065241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).