2,2-dimethyl-5-oxo-5-[1-[(2-phenyl-1,3-oxazol-4-yl)methoxy]naphthalen-2-yl]pentanoic acid

C27H25NO5 — CID 143253174

IUPAC2,2-dimethyl-5-oxo-5-[1-[(2-phenyl-1,3-oxazol-4-yl)methoxy]naphthalen-2-yl]pentanoic acid
SMILESCC(C)(CCC(=O)c1ccc2ccccc2c1OCc1coc(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C27H25NO5/c1-27(2,26(30)31)15-14-23(29)22-13-12-18-8-6-7-11-21(18)24(22)32-16-20-17-33-25(28-20)19-9-4-3-5-10-19/h3-13,17H,14-16H2,1-2H3,(H,30,31)
InChIKeyYILUJMYGWFOSPP-UHFFFAOYSA-N
MW443.50 g/mol
LogP6.15
Rot. Bonds9

About 2,2-dimethyl-5-oxo-5-[1-[(2-phenyl-1,3-oxazol-4-yl)methoxy]naphthalen-2-yl]pentanoic acid

2,2-dimethyl-5-oxo-5-[1-[(2-phenyl-1,3-oxazol-4-yl)methoxy]naphthalen-2-yl]pentanoic acid (PubChem CID 143253174) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is 2,2-dimethyl-5-oxo-5-[1-[(2-phenyl-1,3-oxazol-4-yl)methoxy]naphthalen-2-yl]pentanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-5-oxo-5-[1-[(2-phenyl-1,3-oxazol-4-yl)methoxy]naphthalen-2-yl]pentanoic acid
PubChem CID143253174
Molecular FormulaC27H25NO5
Molecular Weight443.50 g/mol
Exact Mass443.17
IUPAC Name2,2-dimethyl-5-oxo-5-[1-[(2-phenyl-1,3-oxazol-4-yl)methoxy]naphthalen-2-yl]pentanoic acid
SMILESCC(C)(CCC(=O)c1ccc2ccccc2c1OCc1coc(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C27H25NO5/c1-27(2,26(30)31)15-14-23(29)22-13-12-18-8-6-7-11-21(18)24(22)32-16-20-17-33-25(28-20)19-9-4-3-5-10-19/h3-13,17H,14-16H2,1-2H3,(H,30,31)
InChIKeyYILUJMYGWFOSPP-UHFFFAOYSA-N
XLogP6.15
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-oxo-5-[1-[(2-phenyl-1,3-oxazol-4-yl)methoxy]naphthalen-2-yl]pentanoic acid?
The IUPAC name of 2,2-dimethyl-5-oxo-5-[1-[(2-phenyl-1,3-oxazol-4-yl)methoxy]naphthalen-2-yl]pentanoic acid (CID 143253174) is 2,2-dimethyl-5-oxo-5-[1-[(2-phenyl-1,3-oxazol-4-yl)methoxy]naphthalen-2-yl]pentanoic acid.
What is the SMILES notation for 2,2-dimethyl-5-oxo-5-[1-[(2-phenyl-1,3-oxazol-4-yl)methoxy]naphthalen-2-yl]pentanoic acid?
The canonical SMILES for 2,2-dimethyl-5-oxo-5-[1-[(2-phenyl-1,3-oxazol-4-yl)methoxy]naphthalen-2-yl]pentanoic acid is CC(C)(CCC(=O)c1ccc2ccccc2c1OCc1coc(-c2ccccc2)n1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-5-oxo-5-[1-[(2-phenyl-1,3-oxazol-4-yl)methoxy]naphthalen-2-yl]pentanoic acid?
The InChIKey is YILUJMYGWFOSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO5/c1-27(2,26(30)31)15-14-23(29)22-13-12-18-8-6-7-11-21(18)24(22)32-16-20-17-33-25(28-20)19-9-4-3-5-10-19/h3-13,17H,14-16H2,1-2H3,(H,30,31).
What are the key properties of 2,2-dimethyl-5-oxo-5-[1-[(2-phenyl-1,3-oxazol-4-yl)methoxy]naphthalen-2-yl]pentanoic acid?
2,2-dimethyl-5-oxo-5-[1-[(2-phenyl-1,3-oxazol-4-yl)methoxy]naphthalen-2-yl]pentanoic acid has a molecular weight of 443.50 g/mol, XLogP of 6.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-oxo-5-[1-[(2-phenyl-1,3-oxazol-4-yl)methoxy]naphthalen-2-yl]pentanoic acid is sourced from PubChem (CID 143253174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).