4-chloro-3-(3-cyclohexylpropoxy)isochromen-1-one

C18H21ClO3 — CID 44576351

IUPAC4-chloro-3-(3-cyclohexylpropoxy)isochromen-1-one
SMILESO=c1oc(OCCCC2CCCCC2)c(Cl)c2ccccc12
InChIInChI=1S/C18H21ClO3/c19-16-14-10-4-5-11-15(14)17(20)22-18(16)21-12-6-9-13-7-2-1-3-8-13/h4-5,10-11,13H,1-3,6-9,12H2
InChIKeyHEYFFCARPQQPCG-UHFFFAOYSA-N
MW320.82 g/mol
LogP5.19
Rot. Bonds5

About 4-chloro-3-(3-cyclohexylpropoxy)isochromen-1-one

4-chloro-3-(3-cyclohexylpropoxy)isochromen-1-one (PubChem CID 44576351) has the molecular formula C18H21ClO3 and a molecular weight of 320.82 g/mol. Its IUPAC name is 4-chloro-3-(3-cyclohexylpropoxy)isochromen-1-one.

Molecular Properties

Compound Name4-chloro-3-(3-cyclohexylpropoxy)isochromen-1-one
PubChem CID44576351
Molecular FormulaC18H21ClO3
Molecular Weight320.82 g/mol
Exact Mass320.12
IUPAC Name4-chloro-3-(3-cyclohexylpropoxy)isochromen-1-one
SMILESO=c1oc(OCCCC2CCCCC2)c(Cl)c2ccccc12
InChIInChI=1S/C18H21ClO3/c19-16-14-10-4-5-11-15(14)17(20)22-18(16)21-12-6-9-13-7-2-1-3-8-13/h4-5,10-11,13H,1-3,6-9,12H2
InChIKeyHEYFFCARPQQPCG-UHFFFAOYSA-N
XLogP5.19
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.82
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(3-cyclohexylpropoxy)isochromen-1-one?
The IUPAC name of 4-chloro-3-(3-cyclohexylpropoxy)isochromen-1-one (CID 44576351) is 4-chloro-3-(3-cyclohexylpropoxy)isochromen-1-one.
What is the SMILES notation for 4-chloro-3-(3-cyclohexylpropoxy)isochromen-1-one?
The canonical SMILES for 4-chloro-3-(3-cyclohexylpropoxy)isochromen-1-one is O=c1oc(OCCCC2CCCCC2)c(Cl)c2ccccc12.
What is the InChIKey of 4-chloro-3-(3-cyclohexylpropoxy)isochromen-1-one?
The InChIKey is HEYFFCARPQQPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClO3/c19-16-14-10-4-5-11-15(14)17(20)22-18(16)21-12-6-9-13-7-2-1-3-8-13/h4-5,10-11,13H,1-3,6-9,12H2.
What are the key properties of 4-chloro-3-(3-cyclohexylpropoxy)isochromen-1-one?
4-chloro-3-(3-cyclohexylpropoxy)isochromen-1-one has a molecular weight of 320.82 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(3-cyclohexylpropoxy)isochromen-1-one is sourced from PubChem (CID 44576351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).