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

C25H24Cl2F3NO4 — CID 123308724

IUPAC6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(6,6,6-trifluoro-5-hydroxyhexan-3-yl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione
SMILESCCC(CC(O)C(F)(F)F)N1C(=O)C2(CC(=O)O2)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1
InChIInChI=1S/C25H24Cl2F3NO4/c1-2-18(11-20(32)25(28,29)30)31-22(14-6-8-16(26)9-7-14)19(15-4-3-5-17(27)10-15)12-24(23(31)34)13-21(33)35-24/h3-10,18-20,22,32H,2,11-13H2,1H3
InChIKeyGNOFXNHFNJSYGP-UHFFFAOYSA-N
MW530.37 g/mol
LogP5.83
Rot. Bonds6

About 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

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 (PubChem CID 123308724) has the molecular formula C25H24Cl2F3NO4 and a molecular weight of 530.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(6,6,6-trifluoro-5-hydroxyhexan-3-yl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione
PubChem CID123308724
Molecular FormulaC25H24Cl2F3NO4
Molecular Weight530.37 g/mol
Exact Mass529.10
IUPAC Name6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(6,6,6-trifluoro-5-hydroxyhexan-3-yl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione
SMILESCCC(CC(O)C(F)(F)F)N1C(=O)C2(CC(=O)O2)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1
InChIInChI=1S/C25H24Cl2F3NO4/c1-2-18(11-20(32)25(28,29)30)31-22(14-6-8-16(26)9-7-14)19(15-4-3-5-17(27)10-15)12-24(23(31)34)13-21(33)35-24/h3-10,18-20,22,32H,2,11-13H2,1H3
InChIKeyGNOFXNHFNJSYGP-UHFFFAOYSA-N
XLogP5.83
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.37
LogP ≤ 55.83
H-Bond Donors ≤ 51
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
4-[6-(3-chlorophenyl)-7-(4-chlorophenyl)-2,9-dioxo-1-oxa-8-azaspiro[3.5]nonan-8-yl]-2,2-dimethylhexanenitrile
CID 123186528
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
5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-3-prop-2-enyl-1-(6,6,6-trifluorohexan-3-yl)piperidin-2-one
CID 123826317
(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
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-3-prop-2-enylpiperidin-2-one
CID 67998767
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetaldehyde
CID 58573191
(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,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-6-hydroxyheptan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one
CID 67999318
(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
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enyl-1-(7,7,7-trifluoro-6-hydroxy-6-methylheptan-3-yl)piperidin-2-one
CID 170188514

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(CC(O)C(F)(F)F)N1C(=O)C2(CC(=O)O2)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1.
What is the InChIKey of 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?
The InChIKey is GNOFXNHFNJSYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2F3NO4/c1-2-18(11-20(32)25(28,29)30)31-22(14-6-8-16(26)9-7-14)19(15-4-3-5-17(27)10-15)12-24(23(31)34)13-21(33)35-24/h3-10,18-20,22,32H,2,11-13H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 530.37 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123308724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).