5-(4-chlorobutyl)-3,6-diphenylpyran-2-one

C21H19ClO2 — CID 164678659

IUPAC5-(4-chlorobutyl)-3,6-diphenylpyran-2-one
SMILESO=c1oc(-c2ccccc2)c(CCCCCl)cc1-c1ccccc1
InChIInChI=1S/C21H19ClO2/c22-14-8-7-13-18-15-19(16-9-3-1-4-10-16)21(23)24-20(18)17-11-5-2-6-12-17/h1-6,9-12,15H,7-8,13-14H2
InChIKeyMWKAORQOUGHRGG-UHFFFAOYSA-N
MW338.83 g/mol
LogP5.54
Rot. Bonds6

About 5-(4-chlorobutyl)-3,6-diphenylpyran-2-one

5-(4-chlorobutyl)-3,6-diphenylpyran-2-one (PubChem CID 164678659) has the molecular formula C21H19ClO2 and a molecular weight of 338.83 g/mol. Its IUPAC name is 5-(4-chlorobutyl)-3,6-diphenylpyran-2-one.

Molecular Properties

Compound Name5-(4-chlorobutyl)-3,6-diphenylpyran-2-one
PubChem CID164678659
Molecular FormulaC21H19ClO2
Molecular Weight338.83 g/mol
Exact Mass338.11
IUPAC Name5-(4-chlorobutyl)-3,6-diphenylpyran-2-one
SMILESO=c1oc(-c2ccccc2)c(CCCCCl)cc1-c1ccccc1
InChIInChI=1S/C21H19ClO2/c22-14-8-7-13-18-15-19(16-9-3-1-4-10-16)21(23)24-20(18)17-11-5-2-6-12-17/h1-6,9-12,15H,7-8,13-14H2
InChIKeyMWKAORQOUGHRGG-UHFFFAOYSA-N
XLogP5.54
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.83
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorobutyl)-3,6-diphenylpyran-2-one?
The IUPAC name of 5-(4-chlorobutyl)-3,6-diphenylpyran-2-one (CID 164678659) is 5-(4-chlorobutyl)-3,6-diphenylpyran-2-one.
What is the SMILES notation for 5-(4-chlorobutyl)-3,6-diphenylpyran-2-one?
The canonical SMILES for 5-(4-chlorobutyl)-3,6-diphenylpyran-2-one is O=c1oc(-c2ccccc2)c(CCCCCl)cc1-c1ccccc1.
What is the InChIKey of 5-(4-chlorobutyl)-3,6-diphenylpyran-2-one?
The InChIKey is MWKAORQOUGHRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClO2/c22-14-8-7-13-18-15-19(16-9-3-1-4-10-16)21(23)24-20(18)17-11-5-2-6-12-17/h1-6,9-12,15H,7-8,13-14H2.
What are the key properties of 5-(4-chlorobutyl)-3,6-diphenylpyran-2-one?
5-(4-chlorobutyl)-3,6-diphenylpyran-2-one has a molecular weight of 338.83 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobutyl)-3,6-diphenylpyran-2-one is sourced from PubChem (CID 164678659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).