4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-oxazol-2-yl]benzoic acid

C24H25NO3 — CID 18989942

IUPAC4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-oxazol-2-yl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(-c3cnc(-c4ccc(C(=O)O)cc4)o3)ccc21
InChIInChI=1S/C24H25NO3/c1-23(2)11-12-24(3,4)19-13-17(9-10-18(19)23)20-14-25-21(28-20)15-5-7-16(8-6-15)22(26)27/h5-10,13-14H,11-12H2,1-4H3,(H,26,27)
InChIKeyDKPAEVHKFCNJDI-UHFFFAOYSA-N
MW375.47 g/mol
LogP6.06
Rot. Bonds3

About 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-oxazol-2-yl]benzoic acid

4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-oxazol-2-yl]benzoic acid (PubChem CID 18989942) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-oxazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-oxazol-2-yl]benzoic acid
PubChem CID18989942
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Name4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-oxazol-2-yl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(-c3cnc(-c4ccc(C(=O)O)cc4)o3)ccc21
InChIInChI=1S/C24H25NO3/c1-23(2)11-12-24(3,4)19-13-17(9-10-18(19)23)20-14-25-21(28-20)15-5-7-16(8-6-15)22(26)27/h5-10,13-14H,11-12H2,1-4H3,(H,26,27)
InChIKeyDKPAEVHKFCNJDI-UHFFFAOYSA-N
XLogP6.06
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-oxazol-2-yl]benzoic acid?
The IUPAC name of 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-oxazol-2-yl]benzoic acid (CID 18989942) is 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-oxazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-oxazol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-oxazol-2-yl]benzoic acid is CC1(C)CCC(C)(C)c2cc(-c3cnc(-c4ccc(C(=O)O)cc4)o3)ccc21.
What is the InChIKey of 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-oxazol-2-yl]benzoic acid?
The InChIKey is DKPAEVHKFCNJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO3/c1-23(2)11-12-24(3,4)19-13-17(9-10-18(19)23)20-14-25-21(28-20)15-5-7-16(8-6-15)22(26)27/h5-10,13-14H,11-12H2,1-4H3,(H,26,27).
What are the key properties of 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-oxazol-2-yl]benzoic acid?
4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-oxazol-2-yl]benzoic acid has a molecular weight of 375.47 g/mol, XLogP of 6.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-oxazol-2-yl]benzoic acid is sourced from PubChem (CID 18989942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).