3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-1,8-dioxaspiro[4.5]dec-3-en-2-one

C21H19ClO4 — CID 67378761

IUPAC3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-1,8-dioxaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(-c2ccc(Cl)cc2)cc1C1=C(O)C2(CCOCC2)OC1=O
InChIInChI=1S/C21H19ClO4/c1-13-2-3-15(14-4-6-16(22)7-5-14)12-17(13)18-19(23)21(26-20(18)24)8-10-25-11-9-21/h2-7,12,23H,8-11H2,1H3
InChIKeyTVSUCQIIKZVNTB-UHFFFAOYSA-N
MW370.83 g/mol
LogP4.69
Rot. Bonds2

About 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-1,8-dioxaspiro[4.5]dec-3-en-2-one

3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-1,8-dioxaspiro[4.5]dec-3-en-2-one (PubChem CID 67378761) has the molecular formula C21H19ClO4 and a molecular weight of 370.83 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-1,8-dioxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-1,8-dioxaspiro[4.5]dec-3-en-2-one
PubChem CID67378761
Molecular FormulaC21H19ClO4
Molecular Weight370.83 g/mol
Exact Mass370.10
IUPAC Name3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-1,8-dioxaspiro[4.5]dec-3-en-2-one
SMILESCc1ccc(-c2ccc(Cl)cc2)cc1C1=C(O)C2(CCOCC2)OC1=O
InChIInChI=1S/C21H19ClO4/c1-13-2-3-15(14-4-6-16(22)7-5-14)12-17(13)18-19(23)21(26-20(18)24)8-10-25-11-9-21/h2-7,12,23H,8-11H2,1H3
InChIKeyTVSUCQIIKZVNTB-UHFFFAOYSA-N
XLogP4.69
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.83
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-1,8-dioxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-1,8-dioxaspiro[4.5]dec-3-en-2-one (CID 67378761) is 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-1,8-dioxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-1,8-dioxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-1,8-dioxaspiro[4.5]dec-3-en-2-one is Cc1ccc(-c2ccc(Cl)cc2)cc1C1=C(O)C2(CCOCC2)OC1=O.
What is the InChIKey of 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-1,8-dioxaspiro[4.5]dec-3-en-2-one?
The InChIKey is TVSUCQIIKZVNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClO4/c1-13-2-3-15(14-4-6-16(22)7-5-14)12-17(13)18-19(23)21(26-20(18)24)8-10-25-11-9-21/h2-7,12,23H,8-11H2,1H3.
What are the key properties of 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-1,8-dioxaspiro[4.5]dec-3-en-2-one?
3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-1,8-dioxaspiro[4.5]dec-3-en-2-one has a molecular weight of 370.83 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-1,8-dioxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 67378761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).