3-[5-(4-chlorophenyl)-2-methylphenyl]-1,9-dioxaspiro[4.5]decane-2,4-dione

C21H19ClO4 — CID 53357091

IUPAC3-[5-(4-chlorophenyl)-2-methylphenyl]-1,9-dioxaspiro[4.5]decane-2,4-dione
SMILESCc1ccc(-c2ccc(Cl)cc2)cc1C1C(=O)OC2(CCCOC2)C1=O
InChIInChI=1S/C21H19ClO4/c1-13-3-4-15(14-5-7-16(22)8-6-14)11-17(13)18-19(23)21(26-20(18)24)9-2-10-25-12-21/h3-8,11,18H,2,9-10,12H2,1H3
InChIKeyXCUYTTRVZOBUMH-UHFFFAOYSA-N
MW370.83 g/mol
LogP4.07
Rot. Bonds2

About 3-[5-(4-chlorophenyl)-2-methylphenyl]-1,9-dioxaspiro[4.5]decane-2,4-dione

3-[5-(4-chlorophenyl)-2-methylphenyl]-1,9-dioxaspiro[4.5]decane-2,4-dione (PubChem CID 53357091) has the molecular formula C21H19ClO4 and a molecular weight of 370.83 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-2-methylphenyl]-1,9-dioxaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-2-methylphenyl]-1,9-dioxaspiro[4.5]decane-2,4-dione
PubChem CID53357091
Molecular FormulaC21H19ClO4
Molecular Weight370.83 g/mol
Exact Mass370.10
IUPAC Name3-[5-(4-chlorophenyl)-2-methylphenyl]-1,9-dioxaspiro[4.5]decane-2,4-dione
SMILESCc1ccc(-c2ccc(Cl)cc2)cc1C1C(=O)OC2(CCCOC2)C1=O
InChIInChI=1S/C21H19ClO4/c1-13-3-4-15(14-5-7-16(22)8-6-14)11-17(13)18-19(23)21(26-20(18)24)9-2-10-25-12-21/h3-8,11,18H,2,9-10,12H2,1H3
InChIKeyXCUYTTRVZOBUMH-UHFFFAOYSA-N
XLogP4.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.83
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-2-methylphenyl]-1,9-dioxaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[5-(4-chlorophenyl)-2-methylphenyl]-1,9-dioxaspiro[4.5]decane-2,4-dione (CID 53357091) is 3-[5-(4-chlorophenyl)-2-methylphenyl]-1,9-dioxaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-2-methylphenyl]-1,9-dioxaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[5-(4-chlorophenyl)-2-methylphenyl]-1,9-dioxaspiro[4.5]decane-2,4-dione is Cc1ccc(-c2ccc(Cl)cc2)cc1C1C(=O)OC2(CCCOC2)C1=O.
What is the InChIKey of 3-[5-(4-chlorophenyl)-2-methylphenyl]-1,9-dioxaspiro[4.5]decane-2,4-dione?
The InChIKey is XCUYTTRVZOBUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClO4/c1-13-3-4-15(14-5-7-16(22)8-6-14)11-17(13)18-19(23)21(26-20(18)24)9-2-10-25-12-21/h3-8,11,18H,2,9-10,12H2,1H3.
What are the key properties of 3-[5-(4-chlorophenyl)-2-methylphenyl]-1,9-dioxaspiro[4.5]decane-2,4-dione?
3-[5-(4-chlorophenyl)-2-methylphenyl]-1,9-dioxaspiro[4.5]decane-2,4-dione has a molecular weight of 370.83 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-2-methylphenyl]-1,9-dioxaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 53357091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).