4-[3-(8,8-dimethyl-5-phenyl-7H-naphthalen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid

C28H25NO3 — CID 54586266

IUPAC4-[3-(8,8-dimethyl-5-phenyl-7H-naphthalen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid
SMILESCC1(C)CC=C(c2ccccc2)c2ccc(C3=NOC(c4ccc(C(=O)O)cc4)C3)cc21
InChIInChI=1S/C28H25NO3/c1-28(2)15-14-22(18-6-4-3-5-7-18)23-13-12-21(16-24(23)28)25-17-26(32-29-25)19-8-10-20(11-9-19)27(30)31/h3-14,16,26H,15,17H2,1-2H3,(H,30,31)
InChIKeyQUXYKMHUQXHJMP-UHFFFAOYSA-N
MW423.51 g/mol
LogP6.36
Rot. Bonds4

About 4-[3-(8,8-dimethyl-5-phenyl-7H-naphthalen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid

4-[3-(8,8-dimethyl-5-phenyl-7H-naphthalen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid (PubChem CID 54586266) has the molecular formula C28H25NO3 and a molecular weight of 423.51 g/mol. Its IUPAC name is 4-[3-(8,8-dimethyl-5-phenyl-7H-naphthalen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(8,8-dimethyl-5-phenyl-7H-naphthalen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid
PubChem CID54586266
Molecular FormulaC28H25NO3
Molecular Weight423.51 g/mol
Exact Mass423.18
IUPAC Name4-[3-(8,8-dimethyl-5-phenyl-7H-naphthalen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid
SMILESCC1(C)CC=C(c2ccccc2)c2ccc(C3=NOC(c4ccc(C(=O)O)cc4)C3)cc21
InChIInChI=1S/C28H25NO3/c1-28(2)15-14-22(18-6-4-3-5-7-18)23-13-12-21(16-24(23)28)25-17-26(32-29-25)19-8-10-20(11-9-19)27(30)31/h3-14,16,26H,15,17H2,1-2H3,(H,30,31)
InChIKeyQUXYKMHUQXHJMP-UHFFFAOYSA-N
XLogP6.36
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(8,8-dimethyl-5-phenyl-7H-naphthalen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid?
The IUPAC name of 4-[3-(8,8-dimethyl-5-phenyl-7H-naphthalen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid (CID 54586266) is 4-[3-(8,8-dimethyl-5-phenyl-7H-naphthalen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[3-(8,8-dimethyl-5-phenyl-7H-naphthalen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid?
The canonical SMILES for 4-[3-(8,8-dimethyl-5-phenyl-7H-naphthalen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid is CC1(C)CC=C(c2ccccc2)c2ccc(C3=NOC(c4ccc(C(=O)O)cc4)C3)cc21.
What is the InChIKey of 4-[3-(8,8-dimethyl-5-phenyl-7H-naphthalen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid?
The InChIKey is QUXYKMHUQXHJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO3/c1-28(2)15-14-22(18-6-4-3-5-7-18)23-13-12-21(16-24(23)28)25-17-26(32-29-25)19-8-10-20(11-9-19)27(30)31/h3-14,16,26H,15,17H2,1-2H3,(H,30,31).
What are the key properties of 4-[3-(8,8-dimethyl-5-phenyl-7H-naphthalen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid?
4-[3-(8,8-dimethyl-5-phenyl-7H-naphthalen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid has a molecular weight of 423.51 g/mol, XLogP of 6.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(8,8-dimethyl-5-phenyl-7H-naphthalen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid is sourced from PubChem (CID 54586266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).