[3-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-2-oxospiro[4.5]dec-3-en-4-yl] ethyl carbonate

C28H31ClO4 — CID 23390534

IUPAC[3-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-2-oxospiro[4.5]dec-3-en-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2c(C)cc(C)c(-c3ccc(Cl)cc3)c2C)C(=O)CC12CCCCC2
InChIInChI=1S/C28H31ClO4/c1-5-32-27(31)33-26-25(22(30)16-28(26)13-7-6-8-14-28)24-18(3)15-17(2)23(19(24)4)20-9-11-21(29)12-10-20/h9-12,15H,5-8,13-14,16H2,1-4H3
InChIKeyXSXIJTYGNPVHNS-UHFFFAOYSA-N
MW467.01 g/mol
LogP7.74
Rot. Bonds4

About [3-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-2-oxospiro[4.5]dec-3-en-4-yl] ethyl carbonate

[3-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-2-oxospiro[4.5]dec-3-en-4-yl] ethyl carbonate (PubChem CID 23390534) has the molecular formula C28H31ClO4 and a molecular weight of 467.01 g/mol. Its IUPAC name is [3-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-2-oxospiro[4.5]dec-3-en-4-yl] ethyl carbonate.

Molecular Properties

Compound Name[3-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-2-oxospiro[4.5]dec-3-en-4-yl] ethyl carbonate
PubChem CID23390534
Molecular FormulaC28H31ClO4
Molecular Weight467.01 g/mol
Exact Mass466.19
IUPAC Name[3-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-2-oxospiro[4.5]dec-3-en-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2c(C)cc(C)c(-c3ccc(Cl)cc3)c2C)C(=O)CC12CCCCC2
InChIInChI=1S/C28H31ClO4/c1-5-32-27(31)33-26-25(22(30)16-28(26)13-7-6-8-14-28)24-18(3)15-17(2)23(19(24)4)20-9-11-21(29)12-10-20/h9-12,15H,5-8,13-14,16H2,1-4H3
InChIKeyXSXIJTYGNPVHNS-UHFFFAOYSA-N
XLogP7.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.01
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-2-oxospiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The IUPAC name of [3-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-2-oxospiro[4.5]dec-3-en-4-yl] ethyl carbonate (CID 23390534) is [3-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-2-oxospiro[4.5]dec-3-en-4-yl] ethyl carbonate.
What is the SMILES notation for [3-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-2-oxospiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The canonical SMILES for [3-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-2-oxospiro[4.5]dec-3-en-4-yl] ethyl carbonate is CCOC(=O)OC1=C(c2c(C)cc(C)c(-c3ccc(Cl)cc3)c2C)C(=O)CC12CCCCC2.
What is the InChIKey of [3-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-2-oxospiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The InChIKey is XSXIJTYGNPVHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClO4/c1-5-32-27(31)33-26-25(22(30)16-28(26)13-7-6-8-14-28)24-18(3)15-17(2)23(19(24)4)20-9-11-21(29)12-10-20/h9-12,15H,5-8,13-14,16H2,1-4H3.
What are the key properties of [3-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-2-oxospiro[4.5]dec-3-en-4-yl] ethyl carbonate?
[3-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-2-oxospiro[4.5]dec-3-en-4-yl] ethyl carbonate has a molecular weight of 467.01 g/mol, XLogP of 7.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-2-oxospiro[4.5]dec-3-en-4-yl] ethyl carbonate is sourced from PubChem (CID 23390534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).