2-(4-hexylphenyl)chromenylium-7-ol chloride

C21H23ClO2 — CID 11739390

IUPAC2-(4-hexylphenyl)chromenylium-7-ol chloride
SMILESCCCCCCc1ccc(-c2ccc3ccc(O)cc3[o+]2)cc1.[Cl-]
InChIInChI=1S/C21H22O2.ClH/c1-2-3-4-5-6-16-7-9-17(10-8-16)20-14-12-18-11-13-19(22)15-21(18)23-20;/h7-15H,2-6H2,1H3;1H
InChIKeyAOTCKSGLZJJAIO-UHFFFAOYSA-N
MW342.87 g/mol
LogP3.21
Rot. Bonds6

About 2-(4-hexylphenyl)chromenylium-7-ol chloride

2-(4-hexylphenyl)chromenylium-7-ol chloride (PubChem CID 11739390) has the molecular formula C21H23ClO2 and a molecular weight of 342.87 g/mol. Its IUPAC name is 2-(4-hexylphenyl)chromenylium-7-ol chloride.

Molecular Properties

Compound Name2-(4-hexylphenyl)chromenylium-7-ol chloride
PubChem CID11739390
Molecular FormulaC21H23ClO2
Molecular Weight342.87 g/mol
Exact Mass342.14
IUPAC Name2-(4-hexylphenyl)chromenylium-7-ol chloride
SMILESCCCCCCc1ccc(-c2ccc3ccc(O)cc3[o+]2)cc1.[Cl-]
InChIInChI=1S/C21H22O2.ClH/c1-2-3-4-5-6-16-7-9-17(10-8-16)20-14-12-18-11-13-19(22)15-21(18)23-20;/h7-15H,2-6H2,1H3;1H
InChIKeyAOTCKSGLZJJAIO-UHFFFAOYSA-N
XLogP3.21
TPSA31.53 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

tris(4-octylphenol);propane
CID 90866185
CID 162318522
CID 162318522
nickel;4-octylphenol
CID 87833867
benzene-1,3-diol;4-dodecylphenol
CID 159325714
benzene-1,3-diol;4-nonylphenol
CID 159380657
calcium;hydride;4-tetradecylphenol
CID 174582359
calcium;hydride;4-octylphenol
CID 173256756
barium(2+);hydride;4-nonylphenol
CID 173156845
4-[2-(4-pentylphenyl)ethyl]phenol
CID 57152203
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
calcium;4-dodecylphenol;hydride;sulfane
CID 174796411
methanolate;nickel(3+);4-octylphenol
CID 159960852

Frequently Asked Questions

What is the IUPAC name of 2-(4-hexylphenyl)chromenylium-7-ol chloride?
The IUPAC name of 2-(4-hexylphenyl)chromenylium-7-ol chloride (CID 11739390) is 2-(4-hexylphenyl)chromenylium-7-ol chloride.
What is the SMILES notation for 2-(4-hexylphenyl)chromenylium-7-ol chloride?
The canonical SMILES for 2-(4-hexylphenyl)chromenylium-7-ol chloride is CCCCCCc1ccc(-c2ccc3ccc(O)cc3[o+]2)cc1.[Cl-].
What is the InChIKey of 2-(4-hexylphenyl)chromenylium-7-ol chloride?
The InChIKey is AOTCKSGLZJJAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O2.ClH/c1-2-3-4-5-6-16-7-9-17(10-8-16)20-14-12-18-11-13-19(22)15-21(18)23-20;/h7-15H,2-6H2,1H3;1H.
What are the key properties of 2-(4-hexylphenyl)chromenylium-7-ol chloride?
2-(4-hexylphenyl)chromenylium-7-ol chloride has a molecular weight of 342.87 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexylphenyl)chromenylium-7-ol chloride is sourced from PubChem (CID 11739390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).