propyl 3-[4-(8-oxo-1,4-dioxaspiro[4.5]deca-6,9-dien-3-yl)phenyl]benzoate

C24H22O5 — CID 73356724

IUPACpropyl 3-[4-(8-oxo-1,4-dioxaspiro[4.5]deca-6,9-dien-3-yl)phenyl]benzoate
SMILESCCCOC(=O)c1cccc(-c2ccc(C3COC4(C=CC(=O)C=C4)O3)cc2)c1
InChIInChI=1S/C24H22O5/c1-2-14-27-23(26)20-5-3-4-19(15-20)17-6-8-18(9-7-17)22-16-28-24(29-22)12-10-21(25)11-13-24/h3-13,15,22H,2,14,16H2,1H3
InChIKeyRVQKYRJXWCBVJI-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.40
Rot. Bonds5

About propyl 3-[4-(8-oxo-1,4-dioxaspiro[4.5]deca-6,9-dien-3-yl)phenyl]benzoate

propyl 3-[4-(8-oxo-1,4-dioxaspiro[4.5]deca-6,9-dien-3-yl)phenyl]benzoate (PubChem CID 73356724) has the molecular formula C24H22O5 and a molecular weight of 390.44 g/mol. Its IUPAC name is propyl 3-[4-(8-oxo-1,4-dioxaspiro[4.5]deca-6,9-dien-3-yl)phenyl]benzoate.

Molecular Properties

Compound Namepropyl 3-[4-(8-oxo-1,4-dioxaspiro[4.5]deca-6,9-dien-3-yl)phenyl]benzoate
PubChem CID73356724
Molecular FormulaC24H22O5
Molecular Weight390.44 g/mol
Exact Mass390.15
IUPAC Namepropyl 3-[4-(8-oxo-1,4-dioxaspiro[4.5]deca-6,9-dien-3-yl)phenyl]benzoate
SMILESCCCOC(=O)c1cccc(-c2ccc(C3COC4(C=CC(=O)C=C4)O3)cc2)c1
InChIInChI=1S/C24H22O5/c1-2-14-27-23(26)20-5-3-4-19(15-20)17-6-8-18(9-7-17)22-16-28-24(29-22)12-10-21(25)11-13-24/h3-13,15,22H,2,14,16H2,1H3
InChIKeyRVQKYRJXWCBVJI-UHFFFAOYSA-N
XLogP4.40
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propyl 3-[4-(8-oxo-1,4-dioxaspiro[4.5]deca-6,9-dien-3-yl)phenyl]benzoate?
The IUPAC name of propyl 3-[4-(8-oxo-1,4-dioxaspiro[4.5]deca-6,9-dien-3-yl)phenyl]benzoate (CID 73356724) is propyl 3-[4-(8-oxo-1,4-dioxaspiro[4.5]deca-6,9-dien-3-yl)phenyl]benzoate.
What is the SMILES notation for propyl 3-[4-(8-oxo-1,4-dioxaspiro[4.5]deca-6,9-dien-3-yl)phenyl]benzoate?
The canonical SMILES for propyl 3-[4-(8-oxo-1,4-dioxaspiro[4.5]deca-6,9-dien-3-yl)phenyl]benzoate is CCCOC(=O)c1cccc(-c2ccc(C3COC4(C=CC(=O)C=C4)O3)cc2)c1.
What is the InChIKey of propyl 3-[4-(8-oxo-1,4-dioxaspiro[4.5]deca-6,9-dien-3-yl)phenyl]benzoate?
The InChIKey is RVQKYRJXWCBVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O5/c1-2-14-27-23(26)20-5-3-4-19(15-20)17-6-8-18(9-7-17)22-16-28-24(29-22)12-10-21(25)11-13-24/h3-13,15,22H,2,14,16H2,1H3.
What are the key properties of propyl 3-[4-(8-oxo-1,4-dioxaspiro[4.5]deca-6,9-dien-3-yl)phenyl]benzoate?
propyl 3-[4-(8-oxo-1,4-dioxaspiro[4.5]deca-6,9-dien-3-yl)phenyl]benzoate has a molecular weight of 390.44 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[4-(8-oxo-1,4-dioxaspiro[4.5]deca-6,9-dien-3-yl)phenyl]benzoate is sourced from PubChem (CID 73356724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).