[2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(7-hydroxy-7-methylspiro[3.4]octan-2-yl)methanone

C23H21Cl2NO3 — CID 171722809

IUPAC[2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(7-hydroxy-7-methylspiro[3.4]octan-2-yl)methanone
SMILESCC1(O)CCC2(CC(C(=O)c3ccc4nc(-c5cc(Cl)cc(Cl)c5)oc4c3)C2)C1
InChIInChI=1S/C23H21Cl2NO3/c1-22(28)4-5-23(12-22)10-15(11-23)20(27)13-2-3-18-19(8-13)29-21(26-18)14-6-16(24)9-17(25)7-14/h2-3,6-9,15,28H,4-5,10-12H2,1H3
InChIKeyWSLCYOSRWBYEOQ-UHFFFAOYSA-N
MW430.33 g/mol
LogP6.32
Rot. Bonds3

About [2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(7-hydroxy-7-methylspiro[3.4]octan-2-yl)methanone

[2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(7-hydroxy-7-methylspiro[3.4]octan-2-yl)methanone (PubChem CID 171722809) has the molecular formula C23H21Cl2NO3 and a molecular weight of 430.33 g/mol. Its IUPAC name is [2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(7-hydroxy-7-methylspiro[3.4]octan-2-yl)methanone.

Molecular Properties

Compound Name[2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(7-hydroxy-7-methylspiro[3.4]octan-2-yl)methanone
PubChem CID171722809
Molecular FormulaC23H21Cl2NO3
Molecular Weight430.33 g/mol
Exact Mass429.09
IUPAC Name[2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(7-hydroxy-7-methylspiro[3.4]octan-2-yl)methanone
SMILESCC1(O)CCC2(CC(C(=O)c3ccc4nc(-c5cc(Cl)cc(Cl)c5)oc4c3)C2)C1
InChIInChI=1S/C23H21Cl2NO3/c1-22(28)4-5-23(12-22)10-15(11-23)20(27)13-2-3-18-19(8-13)29-21(26-18)14-6-16(24)9-17(25)7-14/h2-3,6-9,15,28H,4-5,10-12H2,1H3
InChIKeyWSLCYOSRWBYEOQ-UHFFFAOYSA-N
XLogP6.32
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.33
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(7-hydroxy-7-methylspiro[3.4]octan-2-yl)methanone?
The IUPAC name of [2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(7-hydroxy-7-methylspiro[3.4]octan-2-yl)methanone (CID 171722809) is [2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(7-hydroxy-7-methylspiro[3.4]octan-2-yl)methanone.
What is the SMILES notation for [2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(7-hydroxy-7-methylspiro[3.4]octan-2-yl)methanone?
The canonical SMILES for [2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(7-hydroxy-7-methylspiro[3.4]octan-2-yl)methanone is CC1(O)CCC2(CC(C(=O)c3ccc4nc(-c5cc(Cl)cc(Cl)c5)oc4c3)C2)C1.
What is the InChIKey of [2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(7-hydroxy-7-methylspiro[3.4]octan-2-yl)methanone?
The InChIKey is WSLCYOSRWBYEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2NO3/c1-22(28)4-5-23(12-22)10-15(11-23)20(27)13-2-3-18-19(8-13)29-21(26-18)14-6-16(24)9-17(25)7-14/h2-3,6-9,15,28H,4-5,10-12H2,1H3.
What are the key properties of [2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(7-hydroxy-7-methylspiro[3.4]octan-2-yl)methanone?
[2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(7-hydroxy-7-methylspiro[3.4]octan-2-yl)methanone has a molecular weight of 430.33 g/mol, XLogP of 6.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(7-hydroxy-7-methylspiro[3.4]octan-2-yl)methanone is sourced from PubChem (CID 171722809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).