10-[5-(4-chlorophenyl)-2-methylphenyl]-4,12-dioxadispiro[4.2.48.25]tetradecane-9,11-dione

C25H25ClO4 — CID 53357361

IUPAC10-[5-(4-chlorophenyl)-2-methylphenyl]-4,12-dioxadispiro[4.2.48.25]tetradecane-9,11-dione
SMILESCc1ccc(-c2ccc(Cl)cc2)cc1C1C(=O)OC2(CCC3(CCCO3)CC2)C1=O
InChIInChI=1S/C25H25ClO4/c1-16-3-4-18(17-5-7-19(26)8-6-17)15-20(16)21-22(27)25(30-23(21)28)12-10-24(11-13-25)9-2-14-29-24/h3-8,15,21H,2,9-14H2,1H3
InChIKeyCLAUSORKULWOEY-UHFFFAOYSA-N
MW424.92 g/mol
LogP5.39
Rot. Bonds2

About 10-[5-(4-chlorophenyl)-2-methylphenyl]-4,12-dioxadispiro[4.2.48.25]tetradecane-9,11-dione

10-[5-(4-chlorophenyl)-2-methylphenyl]-4,12-dioxadispiro[4.2.48.25]tetradecane-9,11-dione (PubChem CID 53357361) has the molecular formula C25H25ClO4 and a molecular weight of 424.92 g/mol. Its IUPAC name is 10-[5-(4-chlorophenyl)-2-methylphenyl]-4,12-dioxadispiro[4.2.48.25]tetradecane-9,11-dione.

Molecular Properties

Compound Name10-[5-(4-chlorophenyl)-2-methylphenyl]-4,12-dioxadispiro[4.2.48.25]tetradecane-9,11-dione
PubChem CID53357361
Molecular FormulaC25H25ClO4
Molecular Weight424.92 g/mol
Exact Mass424.14
IUPAC Name10-[5-(4-chlorophenyl)-2-methylphenyl]-4,12-dioxadispiro[4.2.48.25]tetradecane-9,11-dione
SMILESCc1ccc(-c2ccc(Cl)cc2)cc1C1C(=O)OC2(CCC3(CCCO3)CC2)C1=O
InChIInChI=1S/C25H25ClO4/c1-16-3-4-18(17-5-7-19(26)8-6-17)15-20(16)21-22(27)25(30-23(21)28)12-10-24(11-13-25)9-2-14-29-24/h3-8,15,21H,2,9-14H2,1H3
InChIKeyCLAUSORKULWOEY-UHFFFAOYSA-N
XLogP5.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.92
LogP ≤ 55.39
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 10-[5-(4-chlorophenyl)-2-methylphenyl]-4,12-dioxadispiro[4.2.48.25]tetradecane-9,11-dione?
The IUPAC name of 10-[5-(4-chlorophenyl)-2-methylphenyl]-4,12-dioxadispiro[4.2.48.25]tetradecane-9,11-dione (CID 53357361) is 10-[5-(4-chlorophenyl)-2-methylphenyl]-4,12-dioxadispiro[4.2.48.25]tetradecane-9,11-dione.
What is the SMILES notation for 10-[5-(4-chlorophenyl)-2-methylphenyl]-4,12-dioxadispiro[4.2.48.25]tetradecane-9,11-dione?
The canonical SMILES for 10-[5-(4-chlorophenyl)-2-methylphenyl]-4,12-dioxadispiro[4.2.48.25]tetradecane-9,11-dione is Cc1ccc(-c2ccc(Cl)cc2)cc1C1C(=O)OC2(CCC3(CCCO3)CC2)C1=O.
What is the InChIKey of 10-[5-(4-chlorophenyl)-2-methylphenyl]-4,12-dioxadispiro[4.2.48.25]tetradecane-9,11-dione?
The InChIKey is CLAUSORKULWOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClO4/c1-16-3-4-18(17-5-7-19(26)8-6-17)15-20(16)21-22(27)25(30-23(21)28)12-10-24(11-13-25)9-2-14-29-24/h3-8,15,21H,2,9-14H2,1H3.
What are the key properties of 10-[5-(4-chlorophenyl)-2-methylphenyl]-4,12-dioxadispiro[4.2.48.25]tetradecane-9,11-dione?
10-[5-(4-chlorophenyl)-2-methylphenyl]-4,12-dioxadispiro[4.2.48.25]tetradecane-9,11-dione has a molecular weight of 424.92 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[5-(4-chlorophenyl)-2-methylphenyl]-4,12-dioxadispiro[4.2.48.25]tetradecane-9,11-dione is sourced from PubChem (CID 53357361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).