2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-benzoxazole-6-carboxylic acid

C22H23NO3 — CID 18989944

IUPAC2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-benzoxazole-6-carboxylic acid
SMILESCC1(C)CCC(C)(C)c2cc(-c3nc4ccc(C(=O)O)cc4o3)ccc21
InChIInChI=1S/C22H23NO3/c1-21(2)9-10-22(3,4)16-11-13(5-7-15(16)21)19-23-17-8-6-14(20(24)25)12-18(17)26-19/h5-8,11-12H,9-10H2,1-4H3,(H,24,25)
InChIKeyOLIRNPXPADPSPK-UHFFFAOYSA-N
MW349.43 g/mol
LogP5.54
Rot. Bonds2

About 2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-benzoxazole-6-carboxylic acid

2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 18989944) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-benzoxazole-6-carboxylic acid
PubChem CID18989944
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-benzoxazole-6-carboxylic acid
SMILESCC1(C)CCC(C)(C)c2cc(-c3nc4ccc(C(=O)O)cc4o3)ccc21
InChIInChI=1S/C22H23NO3/c1-21(2)9-10-22(3,4)16-11-13(5-7-15(16)21)19-23-17-8-6-14(20(24)25)12-18(17)26-19/h5-8,11-12H,9-10H2,1-4H3,(H,24,25)
InChIKeyOLIRNPXPADPSPK-UHFFFAOYSA-N
XLogP5.54
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.43
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-benzoxazole-6-carboxylic acid (CID 18989944) is 2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-benzoxazole-6-carboxylic acid is CC1(C)CCC(C)(C)c2cc(-c3nc4ccc(C(=O)O)cc4o3)ccc21.
What is the InChIKey of 2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is OLIRNPXPADPSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c1-21(2)9-10-22(3,4)16-11-13(5-7-15(16)21)19-23-17-8-6-14(20(24)25)12-18(17)26-19/h5-8,11-12H,9-10H2,1-4H3,(H,24,25).
What are the key properties of 2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-benzoxazole-6-carboxylic acid?
2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 349.43 g/mol, XLogP of 5.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 18989944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).