12-(4,4-dimethyl-5H-1,3-oxazol-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carboxylic acid

C22H23NO3 — CID 1230142

IUPAC12-(4,4-dimethyl-5H-1,3-oxazol-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carboxylic acid
SMILESCC1(C)COC(c2cc3ccc2CCc2ccc(cc2C(=O)O)CC3)=N1
InChIInChI=1S/C22H23NO3/c1-22(2)13-26-20(23-22)18-11-14-3-4-15-6-8-17(19(12-15)21(24)25)10-9-16(18)7-5-14/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,24,25)
InChIKeyRQURKWMSXZQVFP-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.82
Rot. Bonds2

About 12-(4,4-dimethyl-5H-1,3-oxazol-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carboxylic acid

12-(4,4-dimethyl-5H-1,3-oxazol-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carboxylic acid (PubChem CID 1230142) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 12-(4,4-dimethyl-5H-1,3-oxazol-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carboxylic acid.

Molecular Properties

Compound Name12-(4,4-dimethyl-5H-1,3-oxazol-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carboxylic acid
PubChem CID1230142
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name12-(4,4-dimethyl-5H-1,3-oxazol-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carboxylic acid
SMILESCC1(C)COC(c2cc3ccc2CCc2ccc(cc2C(=O)O)CC3)=N1
InChIInChI=1S/C22H23NO3/c1-22(2)13-26-20(23-22)18-11-14-3-4-15-6-8-17(19(12-15)21(24)25)10-9-16(18)7-5-14/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,24,25)
InChIKeyRQURKWMSXZQVFP-UHFFFAOYSA-N
XLogP3.82
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 12-(4,4-dimethyl-5H-1,3-oxazol-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(4,4-dimethyl-5H-1,3-oxazol-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carboxylic acid?
The IUPAC name of 12-(4,4-dimethyl-5H-1,3-oxazol-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carboxylic acid (CID 1230142) is 12-(4,4-dimethyl-5H-1,3-oxazol-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carboxylic acid.
What is the SMILES notation for 12-(4,4-dimethyl-5H-1,3-oxazol-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carboxylic acid?
The canonical SMILES for 12-(4,4-dimethyl-5H-1,3-oxazol-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carboxylic acid is CC1(C)COC(c2cc3ccc2CCc2ccc(cc2C(=O)O)CC3)=N1.
What is the InChIKey of 12-(4,4-dimethyl-5H-1,3-oxazol-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carboxylic acid?
The InChIKey is RQURKWMSXZQVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c1-22(2)13-26-20(23-22)18-11-14-3-4-15-6-8-17(19(12-15)21(24)25)10-9-16(18)7-5-14/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,24,25).
What are the key properties of 12-(4,4-dimethyl-5H-1,3-oxazol-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carboxylic acid?
12-(4,4-dimethyl-5H-1,3-oxazol-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carboxylic acid has a molecular weight of 349.43 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4,4-dimethyl-5H-1,3-oxazol-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5-carboxylic acid is sourced from PubChem (CID 1230142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).