4-ethoxy-2-(4-methoxyphenyl)benzo[h]chromen-1-ium chloride

C22H19ClO3 — CID 2849208

IUPAC4-ethoxy-2-(4-methoxyphenyl)benzo[h]chromen-1-ium chloride
SMILESCCOc1cc(-c2ccc(OC)cc2)[o+]c2c1ccc1ccccc12.[Cl-]
InChIInChI=1S/C22H19O3.ClH/c1-3-24-21-14-20(16-8-11-17(23-2)12-9-16)25-22-18-7-5-4-6-15(18)10-13-19(21)22;/h4-14H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyDOMMEOIJUFUFOZ-UHFFFAOYSA-M
MW366.84 g/mol
LogP2.95
Rot. Bonds4

About 4-ethoxy-2-(4-methoxyphenyl)benzo[h]chromen-1-ium chloride

4-ethoxy-2-(4-methoxyphenyl)benzo[h]chromen-1-ium chloride (PubChem CID 2849208) has the molecular formula C22H19ClO3 and a molecular weight of 366.84 g/mol. Its IUPAC name is 4-ethoxy-2-(4-methoxyphenyl)benzo[h]chromen-1-ium chloride.

Molecular Properties

Compound Name4-ethoxy-2-(4-methoxyphenyl)benzo[h]chromen-1-ium chloride
PubChem CID2849208
Molecular FormulaC22H19ClO3
Molecular Weight366.84 g/mol
Exact Mass366.10
IUPAC Name4-ethoxy-2-(4-methoxyphenyl)benzo[h]chromen-1-ium chloride
SMILESCCOc1cc(-c2ccc(OC)cc2)[o+]c2c1ccc1ccccc12.[Cl-]
InChIInChI=1S/C22H19O3.ClH/c1-3-24-21-14-20(16-8-11-17(23-2)12-9-16)25-22-18-7-5-4-6-15(18)10-13-19(21)22;/h4-14H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyDOMMEOIJUFUFOZ-UHFFFAOYSA-M
XLogP2.95
TPSA29.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.84
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-ethoxy-2-(4-methoxyphenyl)benzo[h]chromen-1-ium chloride?
The IUPAC name of 4-ethoxy-2-(4-methoxyphenyl)benzo[h]chromen-1-ium chloride (CID 2849208) is 4-ethoxy-2-(4-methoxyphenyl)benzo[h]chromen-1-ium chloride.
What is the SMILES notation for 4-ethoxy-2-(4-methoxyphenyl)benzo[h]chromen-1-ium chloride?
The canonical SMILES for 4-ethoxy-2-(4-methoxyphenyl)benzo[h]chromen-1-ium chloride is CCOc1cc(-c2ccc(OC)cc2)[o+]c2c1ccc1ccccc12.[Cl-].
What is the InChIKey of 4-ethoxy-2-(4-methoxyphenyl)benzo[h]chromen-1-ium chloride?
The InChIKey is DOMMEOIJUFUFOZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H19O3.ClH/c1-3-24-21-14-20(16-8-11-17(23-2)12-9-16)25-22-18-7-5-4-6-15(18)10-13-19(21)22;/h4-14H,3H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 4-ethoxy-2-(4-methoxyphenyl)benzo[h]chromen-1-ium chloride?
4-ethoxy-2-(4-methoxyphenyl)benzo[h]chromen-1-ium chloride has a molecular weight of 366.84 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-(4-methoxyphenyl)benzo[h]chromen-1-ium chloride is sourced from PubChem (CID 2849208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).