2-(4-hydroxy-3,5-dimethoxyphenyl)-5-methoxychromenylium-3,7-diol chloride

C18H17ClO7 — CID 14496548

IUPAC2-(4-hydroxy-3,5-dimethoxyphenyl)-5-methoxychromenylium-3,7-diol chloride
SMILESCOc1cc(-c2[o+]c3cc(O)cc(OC)c3cc2O)cc(OC)c1O.[Cl-]
InChIInChI=1S/C18H16O7.ClH/c1-22-13-6-10(19)7-14-11(13)8-12(20)18(25-14)9-4-15(23-2)17(21)16(5-9)24-3;/h4-8H,1-3H3,(H2-,19,20,21);1H
InChIKeyMLSUFFJQWFLOAR-UHFFFAOYSA-N
MW380.78 g/mol
LogP0.53
Rot. Bonds4

About 2-(4-hydroxy-3,5-dimethoxyphenyl)-5-methoxychromenylium-3,7-diol chloride

2-(4-hydroxy-3,5-dimethoxyphenyl)-5-methoxychromenylium-3,7-diol chloride (PubChem CID 14496548) has the molecular formula C18H17ClO7 and a molecular weight of 380.78 g/mol. Its IUPAC name is 2-(4-hydroxy-3,5-dimethoxyphenyl)-5-methoxychromenylium-3,7-diol chloride.

Molecular Properties

Compound Name2-(4-hydroxy-3,5-dimethoxyphenyl)-5-methoxychromenylium-3,7-diol chloride
PubChem CID14496548
Molecular FormulaC18H17ClO7
Molecular Weight380.78 g/mol
Exact Mass380.07
IUPAC Name2-(4-hydroxy-3,5-dimethoxyphenyl)-5-methoxychromenylium-3,7-diol chloride
SMILESCOc1cc(-c2[o+]c3cc(O)cc(OC)c3cc2O)cc(OC)c1O.[Cl-]
InChIInChI=1S/C18H16O7.ClH/c1-22-13-6-10(19)7-14-11(13)8-12(20)18(25-14)9-4-15(23-2)17(21)16(5-9)24-3;/h4-8H,1-3H3,(H2-,19,20,21);1H
InChIKeyMLSUFFJQWFLOAR-UHFFFAOYSA-N
XLogP0.53
TPSA99.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.78
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3,5-dimethoxyphenyl)-5-methoxychromenylium-3,7-diol chloride?
The IUPAC name of 2-(4-hydroxy-3,5-dimethoxyphenyl)-5-methoxychromenylium-3,7-diol chloride (CID 14496548) is 2-(4-hydroxy-3,5-dimethoxyphenyl)-5-methoxychromenylium-3,7-diol chloride.
What is the SMILES notation for 2-(4-hydroxy-3,5-dimethoxyphenyl)-5-methoxychromenylium-3,7-diol chloride?
The canonical SMILES for 2-(4-hydroxy-3,5-dimethoxyphenyl)-5-methoxychromenylium-3,7-diol chloride is COc1cc(-c2[o+]c3cc(O)cc(OC)c3cc2O)cc(OC)c1O.[Cl-].
What is the InChIKey of 2-(4-hydroxy-3,5-dimethoxyphenyl)-5-methoxychromenylium-3,7-diol chloride?
The InChIKey is MLSUFFJQWFLOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O7.ClH/c1-22-13-6-10(19)7-14-11(13)8-12(20)18(25-14)9-4-15(23-2)17(21)16(5-9)24-3;/h4-8H,1-3H3,(H2-,19,20,21);1H.
What are the key properties of 2-(4-hydroxy-3,5-dimethoxyphenyl)-5-methoxychromenylium-3,7-diol chloride?
2-(4-hydroxy-3,5-dimethoxyphenyl)-5-methoxychromenylium-3,7-diol chloride has a molecular weight of 380.78 g/mol, XLogP of 0.53, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3,5-dimethoxyphenyl)-5-methoxychromenylium-3,7-diol chloride is sourced from PubChem (CID 14496548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).