3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-4-(ethoxymethoxy)spiro[4.5]dec-3-en-2-one

C27H31ClO3 — CID 59108268

IUPAC3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-4-(ethoxymethoxy)spiro[4.5]dec-3-en-2-one
SMILESCCOCOC1=C(c2c(C)cc(-c3ccc(Cl)cc3)cc2C)C(=O)CC12CCCCC2
InChIInChI=1S/C27H31ClO3/c1-4-30-17-31-26-25(23(29)16-27(26)12-6-5-7-13-27)24-18(2)14-21(15-19(24)3)20-8-10-22(28)11-9-20/h8-11,14-15H,4-7,12-13,16-17H2,1-3H3
InChIKeyJEBHYRCOZQIPHO-UHFFFAOYSA-N
MW439.00 g/mol
LogP7.27
Rot. Bonds6

About 3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-4-(ethoxymethoxy)spiro[4.5]dec-3-en-2-one

3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-4-(ethoxymethoxy)spiro[4.5]dec-3-en-2-one (PubChem CID 59108268) has the molecular formula C27H31ClO3 and a molecular weight of 439.00 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-4-(ethoxymethoxy)spiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-4-(ethoxymethoxy)spiro[4.5]dec-3-en-2-one
PubChem CID59108268
Molecular FormulaC27H31ClO3
Molecular Weight439.00 g/mol
Exact Mass438.20
IUPAC Name3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-4-(ethoxymethoxy)spiro[4.5]dec-3-en-2-one
SMILESCCOCOC1=C(c2c(C)cc(-c3ccc(Cl)cc3)cc2C)C(=O)CC12CCCCC2
InChIInChI=1S/C27H31ClO3/c1-4-30-17-31-26-25(23(29)16-27(26)12-6-5-7-13-27)24-18(2)14-21(15-19(24)3)20-8-10-22(28)11-9-20/h8-11,14-15H,4-7,12-13,16-17H2,1-3H3
InChIKeyJEBHYRCOZQIPHO-UHFFFAOYSA-N
XLogP7.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.00
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-4-(ethoxymethoxy)spiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-4-(ethoxymethoxy)spiro[4.5]dec-3-en-2-one (CID 59108268) is 3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-4-(ethoxymethoxy)spiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-4-(ethoxymethoxy)spiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-4-(ethoxymethoxy)spiro[4.5]dec-3-en-2-one is CCOCOC1=C(c2c(C)cc(-c3ccc(Cl)cc3)cc2C)C(=O)CC12CCCCC2.
What is the InChIKey of 3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-4-(ethoxymethoxy)spiro[4.5]dec-3-en-2-one?
The InChIKey is JEBHYRCOZQIPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClO3/c1-4-30-17-31-26-25(23(29)16-27(26)12-6-5-7-13-27)24-18(2)14-21(15-19(24)3)20-8-10-22(28)11-9-20/h8-11,14-15H,4-7,12-13,16-17H2,1-3H3.
What are the key properties of 3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-4-(ethoxymethoxy)spiro[4.5]dec-3-en-2-one?
3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-4-(ethoxymethoxy)spiro[4.5]dec-3-en-2-one has a molecular weight of 439.00 g/mol, XLogP of 7.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-4-(ethoxymethoxy)spiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 59108268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).