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'}

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Related Compounds

2-(3-hydroxy-4-methoxyphenyl)chromenylium-7-ol chloride
CID 140893890
2-(3-hydroxy-4-methoxyphenyl)chromenylium-7-ol
CID 10061611
4-(4-ethoxy-6-methoxychromenylium-2-yl)benzene-1,2-diol
CID 15445968
5-methoxy-2-(4-methoxyphenyl)phenol
CID 10933283
5-methoxy-2-[(Z)-2-(7-methoxychromenylium-2-yl)but-1-enyl]phenol chloride
CID 165411740
2-[3-(2-hydroxy-4-methoxyphenyl)-5-(4-methoxyphenyl)phenyl]-5-methoxyphenol
CID 20730822
4-[5-methoxy-2-(propan-2-ylamino)phenyl]benzene-1,2-diol
CID 166048612
[2-(3,4-dimethoxyphenyl)chromenylium-7-yl]methanol
CID 140893892
[4-(3,4-dihydroxyphenyl)phenyl] 4-methoxybenzoate
CID 122595867
4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzene-1,2-diol
CID 170172156
2-ethyl-4-(6-methoxynaphthalen-2-yl)phenol
CID 57242092
2-(4-chlorophenyl)-4-methoxyphenol
CID 57199343

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).