(5-oxo-7,8-dihydro-6H-naphthalen-1-yl) (2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoate

C18H19NO4 — CID 96519687

IUPAC(5-oxo-7,8-dihydro-6H-naphthalen-1-yl) (2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoate
SMILESCc1noc(C)c1[C@@H](C)C(=O)Oc1cccc2c1CCCC2=O
InChIInChI=1S/C18H19NO4/c1-10(17-11(2)19-23-12(17)3)18(21)22-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9-10H,4,7-8H2,1-3H3/t10-/m1/s1
InChIKeyJHWDXGRBMJWZDX-SNVBAGLBSA-N
MW313.35 g/mol
LogP3.52
Rot. Bonds3

About (5-oxo-7,8-dihydro-6H-naphthalen-1-yl) (2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoate

(5-oxo-7,8-dihydro-6H-naphthalen-1-yl) (2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoate (PubChem CID 96519687) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is (5-oxo-7,8-dihydro-6H-naphthalen-1-yl) (2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoate.

Molecular Properties

Compound Name(5-oxo-7,8-dihydro-6H-naphthalen-1-yl) (2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoate
PubChem CID96519687
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name(5-oxo-7,8-dihydro-6H-naphthalen-1-yl) (2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoate
SMILESCc1noc(C)c1[C@@H](C)C(=O)Oc1cccc2c1CCCC2=O
InChIInChI=1S/C18H19NO4/c1-10(17-11(2)19-23-12(17)3)18(21)22-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9-10H,4,7-8H2,1-3H3/t10-/m1/s1
InChIKeyJHWDXGRBMJWZDX-SNVBAGLBSA-N
XLogP3.52
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-7,8-dihydro-6H-naphthalen-1-yl) (2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoate?
The IUPAC name of (5-oxo-7,8-dihydro-6H-naphthalen-1-yl) (2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoate (CID 96519687) is (5-oxo-7,8-dihydro-6H-naphthalen-1-yl) (2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoate.
What is the SMILES notation for (5-oxo-7,8-dihydro-6H-naphthalen-1-yl) (2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoate?
The canonical SMILES for (5-oxo-7,8-dihydro-6H-naphthalen-1-yl) (2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoate is Cc1noc(C)c1[C@@H](C)C(=O)Oc1cccc2c1CCCC2=O.
What is the InChIKey of (5-oxo-7,8-dihydro-6H-naphthalen-1-yl) (2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoate?
The InChIKey is JHWDXGRBMJWZDX-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H19NO4/c1-10(17-11(2)19-23-12(17)3)18(21)22-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9-10H,4,7-8H2,1-3H3/t10-/m1/s1.
What are the key properties of (5-oxo-7,8-dihydro-6H-naphthalen-1-yl) (2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoate?
(5-oxo-7,8-dihydro-6H-naphthalen-1-yl) (2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoate has a molecular weight of 313.35 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-7,8-dihydro-6H-naphthalen-1-yl) (2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoate is sourced from PubChem (CID 96519687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).