[3-[3-(4-chlorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate

C28H31ClO5 — CID 23390514

IUPAC[3-[3-(4-chlorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate
SMILESCOC1CCC2(CC1)OC(=O)C(c1c(C)ccc(-c3ccc(Cl)cc3)c1C)=C2OC(=O)C(C)C
InChIInChI=1S/C28H31ClO5/c1-16(2)26(30)33-25-24(27(31)34-28(25)14-12-21(32-5)13-15-28)23-17(3)6-11-22(18(23)4)19-7-9-20(29)10-8-19/h6-11,16,21H,12-15H2,1-5H3
InChIKeyOXXCFNBDIASIEX-UHFFFAOYSA-N
MW483.00 g/mol
LogP6.42
Rot. Bonds5

About [3-[3-(4-chlorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate

[3-[3-(4-chlorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate (PubChem CID 23390514) has the molecular formula C28H31ClO5 and a molecular weight of 483.00 g/mol. Its IUPAC name is [3-[3-(4-chlorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[3-[3-(4-chlorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate
PubChem CID23390514
Molecular FormulaC28H31ClO5
Molecular Weight483.00 g/mol
Exact Mass482.19
IUPAC Name[3-[3-(4-chlorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate
SMILESCOC1CCC2(CC1)OC(=O)C(c1c(C)ccc(-c3ccc(Cl)cc3)c1C)=C2OC(=O)C(C)C
InChIInChI=1S/C28H31ClO5/c1-16(2)26(30)33-25-24(27(31)34-28(25)14-12-21(32-5)13-15-28)23-17(3)6-11-22(18(23)4)19-7-9-20(29)10-8-19/h6-11,16,21H,12-15H2,1-5H3
InChIKeyOXXCFNBDIASIEX-UHFFFAOYSA-N
XLogP6.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.00
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2-methylpropyl carbonate
CID 18710417
[3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-8-ethynoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] propan-2-yl carbonate
CID 21304652
2-[3-(4-chlorophenyl)-2,6-dimethylphenyl]-3-hydroxy-1-(1-hydroxy-4-methoxycyclohexyl)prop-2-en-1-one
CID 173308533
3-[3-(4-chlorophenyl)-6-methoxy-2-methylphenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one
CID 54702740
3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-7-methoxy-1-oxaspiro[4.5]dec-3-en-2-one
CID 67374647
[3-(2-chloro-4-methylphenyl)-8-methoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] methanesulfonate
CID 18684687
3-[3-(4-chlorophenyl)-2,6-dimethylphenyl]-4-hydroxy-8-methyl-1-azaspiro[4.5]dec-3-en-2-one
CID 54689456
[3-(2,4-dichlorophenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 66797755
3-[5-(4-chlorophenyl)-2-methylphenyl]-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one
CID 59614606
[10-(2-methoxy-4,6-dimethylphenyl)-11-oxo-4,12-dioxadispiro[4.2.48.25]tetradec-9-en-9-yl] 2-methylpropanoate
CID 58481370
[3-(2,6-dimethylphenyl)-8-methoxy-1-(1-methoxyethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] cyclopropanecarboxylate
CID 139860160
3-(2,3-dichloro-6-methylphenyl)-8-methoxy-1-oxaspiro[4.5]decane-2,4-dione
CID 91192432

Frequently Asked Questions

What is the IUPAC name of [3-[3-(4-chlorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate?
The IUPAC name of [3-[3-(4-chlorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate (CID 23390514) is [3-[3-(4-chlorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate.
What is the SMILES notation for [3-[3-(4-chlorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate?
The canonical SMILES for [3-[3-(4-chlorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate is COC1CCC2(CC1)OC(=O)C(c1c(C)ccc(-c3ccc(Cl)cc3)c1C)=C2OC(=O)C(C)C.
What is the InChIKey of [3-[3-(4-chlorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate?
The InChIKey is OXXCFNBDIASIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClO5/c1-16(2)26(30)33-25-24(27(31)34-28(25)14-12-21(32-5)13-15-28)23-17(3)6-11-22(18(23)4)19-7-9-20(29)10-8-19/h6-11,16,21H,12-15H2,1-5H3.
What are the key properties of [3-[3-(4-chlorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate?
[3-[3-(4-chlorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate has a molecular weight of 483.00 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(4-chlorophenyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate is sourced from PubChem (CID 23390514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).