4-[6-(3-chlorophenyl)-7-(4-chlorophenyl)-2,9-dioxo-1-oxa-8-azaspiro[3.5]nonan-8-yl]-2,2-dimethylhexanenitrile

C27H28Cl2N2O3 — CID 123186528

IUPAC4-[6-(3-chlorophenyl)-7-(4-chlorophenyl)-2,9-dioxo-1-oxa-8-azaspiro[3.5]nonan-8-yl]-2,2-dimethylhexanenitrile
SMILESCCC(CC(C)(C)C#N)N1C(=O)C2(CC(=O)O2)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1
InChIInChI=1S/C27H28Cl2N2O3/c1-4-21(13-26(2,3)16-30)31-24(17-8-10-19(28)11-9-17)22(18-6-5-7-20(29)12-18)14-27(25(31)33)15-23(32)34-27/h5-12,21-22,24H,4,13-15H2,1-3H3
InChIKeyBDONCEQYMCIGIH-UHFFFAOYSA-N
MW499.44 g/mol
LogP6.45
Rot. Bonds6

About 4-[6-(3-chlorophenyl)-7-(4-chlorophenyl)-2,9-dioxo-1-oxa-8-azaspiro[3.5]nonan-8-yl]-2,2-dimethylhexanenitrile

4-[6-(3-chlorophenyl)-7-(4-chlorophenyl)-2,9-dioxo-1-oxa-8-azaspiro[3.5]nonan-8-yl]-2,2-dimethylhexanenitrile (PubChem CID 123186528) has the molecular formula C27H28Cl2N2O3 and a molecular weight of 499.44 g/mol. Its IUPAC name is 4-[6-(3-chlorophenyl)-7-(4-chlorophenyl)-2,9-dioxo-1-oxa-8-azaspiro[3.5]nonan-8-yl]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name4-[6-(3-chlorophenyl)-7-(4-chlorophenyl)-2,9-dioxo-1-oxa-8-azaspiro[3.5]nonan-8-yl]-2,2-dimethylhexanenitrile
PubChem CID123186528
Molecular FormulaC27H28Cl2N2O3
Molecular Weight499.44 g/mol
Exact Mass498.15
IUPAC Name4-[6-(3-chlorophenyl)-7-(4-chlorophenyl)-2,9-dioxo-1-oxa-8-azaspiro[3.5]nonan-8-yl]-2,2-dimethylhexanenitrile
SMILESCCC(CC(C)(C)C#N)N1C(=O)C2(CC(=O)O2)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1
InChIInChI=1S/C27H28Cl2N2O3/c1-4-21(13-26(2,3)16-30)31-24(17-8-10-19(28)11-9-17)22(18-6-5-7-20(29)12-18)14-27(25(31)33)15-23(32)34-27/h5-12,21-22,24H,4,13-15H2,1-3H3
InChIKeyBDONCEQYMCIGIH-UHFFFAOYSA-N
XLogP6.45
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.44
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Related Compounds

6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(6,6,6-trifluoro-5,5-dihydroxyhexan-3-yl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione
CID 123758247
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5-cyano-5-methylhexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 67999850
(4S)-4-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-oxopiperidin-1-yl]-2,2-dimethylhexanenitrile
CID 58573326
4-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-oxopiperidin-1-yl]-2,2-dimethylhexanenitrile
CID 149016103
6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(6,6,6-trifluoro-5-hydroxyhexan-3-yl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione
CID 123308724
(3S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5,5-dihydroxyhexan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one
CID 58574017
(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5-hydroxy-5-methylhexan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one
CID 161108671
6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(1-cyclopropyl-2-pentan-3-ylsulfonylethyl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione
CID 123719956
5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one
CID 76834614
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-(6,6,6-trifluoro-5-hydroxy-5-methylhexan-3-yl)piperidin-2-one
CID 170188554
2-[(3R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-5-hydroxy-5-methylhexan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 149376462
5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-hexan-3-yl-3-methyl-3-prop-2-enylpiperidin-2-one
CID 123577640

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-chlorophenyl)-7-(4-chlorophenyl)-2,9-dioxo-1-oxa-8-azaspiro[3.5]nonan-8-yl]-2,2-dimethylhexanenitrile?
The IUPAC name of 4-[6-(3-chlorophenyl)-7-(4-chlorophenyl)-2,9-dioxo-1-oxa-8-azaspiro[3.5]nonan-8-yl]-2,2-dimethylhexanenitrile (CID 123186528) is 4-[6-(3-chlorophenyl)-7-(4-chlorophenyl)-2,9-dioxo-1-oxa-8-azaspiro[3.5]nonan-8-yl]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 4-[6-(3-chlorophenyl)-7-(4-chlorophenyl)-2,9-dioxo-1-oxa-8-azaspiro[3.5]nonan-8-yl]-2,2-dimethylhexanenitrile?
The canonical SMILES for 4-[6-(3-chlorophenyl)-7-(4-chlorophenyl)-2,9-dioxo-1-oxa-8-azaspiro[3.5]nonan-8-yl]-2,2-dimethylhexanenitrile is CCC(CC(C)(C)C#N)N1C(=O)C2(CC(=O)O2)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1.
What is the InChIKey of 4-[6-(3-chlorophenyl)-7-(4-chlorophenyl)-2,9-dioxo-1-oxa-8-azaspiro[3.5]nonan-8-yl]-2,2-dimethylhexanenitrile?
The InChIKey is BDONCEQYMCIGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N2O3/c1-4-21(13-26(2,3)16-30)31-24(17-8-10-19(28)11-9-17)22(18-6-5-7-20(29)12-18)14-27(25(31)33)15-23(32)34-27/h5-12,21-22,24H,4,13-15H2,1-3H3.
What are the key properties of 4-[6-(3-chlorophenyl)-7-(4-chlorophenyl)-2,9-dioxo-1-oxa-8-azaspiro[3.5]nonan-8-yl]-2,2-dimethylhexanenitrile?
4-[6-(3-chlorophenyl)-7-(4-chlorophenyl)-2,9-dioxo-1-oxa-8-azaspiro[3.5]nonan-8-yl]-2,2-dimethylhexanenitrile has a molecular weight of 499.44 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-chlorophenyl)-7-(4-chlorophenyl)-2,9-dioxo-1-oxa-8-azaspiro[3.5]nonan-8-yl]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 123186528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).