tert-butyl 2-[(1-hydroxy-4,8-dimethyl-3-oxo-7-phenyl-4H-naphthalene-2-carbonyl)amino]acetate

C25H27NO5 — CID 68808927

IUPACtert-butyl 2-[(1-hydroxy-4,8-dimethyl-3-oxo-7-phenyl-4H-naphthalene-2-carbonyl)amino]acetate
SMILESCc1c(-c2ccccc2)ccc2c1C(O)=C(C(=O)NCC(=O)OC(C)(C)C)C(=O)C2C
InChIInChI=1S/C25H27NO5/c1-14-17(16-9-7-6-8-10-16)11-12-18-15(2)22(28)21(23(29)20(14)18)24(30)26-13-19(27)31-25(3,4)5/h6-12,15,29H,13H2,1-5H3,(H,26,30)
InChIKeyVZZYQFTZHADEJR-UHFFFAOYSA-N
MW421.49 g/mol
LogP4.08
Rot. Bonds4

About tert-butyl 2-[(1-hydroxy-4,8-dimethyl-3-oxo-7-phenyl-4H-naphthalene-2-carbonyl)amino]acetate

tert-butyl 2-[(1-hydroxy-4,8-dimethyl-3-oxo-7-phenyl-4H-naphthalene-2-carbonyl)amino]acetate (PubChem CID 68808927) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is tert-butyl 2-[(1-hydroxy-4,8-dimethyl-3-oxo-7-phenyl-4H-naphthalene-2-carbonyl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1-hydroxy-4,8-dimethyl-3-oxo-7-phenyl-4H-naphthalene-2-carbonyl)amino]acetate
PubChem CID68808927
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Nametert-butyl 2-[(1-hydroxy-4,8-dimethyl-3-oxo-7-phenyl-4H-naphthalene-2-carbonyl)amino]acetate
SMILESCc1c(-c2ccccc2)ccc2c1C(O)=C(C(=O)NCC(=O)OC(C)(C)C)C(=O)C2C
InChIInChI=1S/C25H27NO5/c1-14-17(16-9-7-6-8-10-16)11-12-18-15(2)22(28)21(23(29)20(14)18)24(30)26-13-19(27)31-25(3,4)5/h6-12,15,29H,13H2,1-5H3,(H,26,30)
InChIKeyVZZYQFTZHADEJR-UHFFFAOYSA-N
XLogP4.08
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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CID 88856621
tert-butyl 2-[(2-fluoro-4-phenylbenzoyl)amino]acetate
CID 169197777
tert-butyl 2-[(2-chlorobenzoyl)amino]acetate
CID 78966461
tert-butyl 2-[[(1R)-2-hydroxy-1-phenylethyl]amino]acetate
CID 15391419
tert-butyl 2-[(2-hydroxyphenyl)methylamino]acetate
CID 78994150
tert-butyl 2-(3-chloro-2-methylanilino)acetate
CID 60679121
2-[(5-fluoro-1,6-dihydroxy-4,8-dimethyl-3-oxo-4H-naphthalene-2-carbonyl)amino]acetic acid
CID 68810274
tert-butyl 2-(2-anilinoethylamino)acetate
CID 69347294
tert-butyl 2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]acetate;hydroiodide
CID 111785322
tert-butyl 2-[(3-aminobenzoyl)amino]acetate
CID 20745560
tert-butyl 2-[(1-hydroxy-4,4-dimethyl-7-methylsulfanyl-3-oxonaphthalene-2-carbonyl)amino]acetate
CID 67099740
tert-butyl 2-[(6-methyl-5,8-dioxonaphthalene-2-carbonyl)amino]acetate
CID 76683547

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1-hydroxy-4,8-dimethyl-3-oxo-7-phenyl-4H-naphthalene-2-carbonyl)amino]acetate?
The IUPAC name of tert-butyl 2-[(1-hydroxy-4,8-dimethyl-3-oxo-7-phenyl-4H-naphthalene-2-carbonyl)amino]acetate (CID 68808927) is tert-butyl 2-[(1-hydroxy-4,8-dimethyl-3-oxo-7-phenyl-4H-naphthalene-2-carbonyl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[(1-hydroxy-4,8-dimethyl-3-oxo-7-phenyl-4H-naphthalene-2-carbonyl)amino]acetate?
The canonical SMILES for tert-butyl 2-[(1-hydroxy-4,8-dimethyl-3-oxo-7-phenyl-4H-naphthalene-2-carbonyl)amino]acetate is Cc1c(-c2ccccc2)ccc2c1C(O)=C(C(=O)NCC(=O)OC(C)(C)C)C(=O)C2C.
What is the InChIKey of tert-butyl 2-[(1-hydroxy-4,8-dimethyl-3-oxo-7-phenyl-4H-naphthalene-2-carbonyl)amino]acetate?
The InChIKey is VZZYQFTZHADEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5/c1-14-17(16-9-7-6-8-10-16)11-12-18-15(2)22(28)21(23(29)20(14)18)24(30)26-13-19(27)31-25(3,4)5/h6-12,15,29H,13H2,1-5H3,(H,26,30).
What are the key properties of tert-butyl 2-[(1-hydroxy-4,8-dimethyl-3-oxo-7-phenyl-4H-naphthalene-2-carbonyl)amino]acetate?
tert-butyl 2-[(1-hydroxy-4,8-dimethyl-3-oxo-7-phenyl-4H-naphthalene-2-carbonyl)amino]acetate has a molecular weight of 421.49 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1-hydroxy-4,8-dimethyl-3-oxo-7-phenyl-4H-naphthalene-2-carbonyl)amino]acetate is sourced from PubChem (CID 68808927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).