1-[[5-hydroxy-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylidene]naphthalen-2-one

C21H15NO3 — CID 814567

IUPAC1-[[5-hydroxy-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylidene]naphthalen-2-one
SMILESCc1ccc(-c2nc(C=C3C(=O)C=Cc4ccccc43)c(O)o2)cc1
InChIInChI=1S/C21H15NO3/c1-13-6-8-15(9-7-13)20-22-18(21(24)25-20)12-17-16-5-3-2-4-14(16)10-11-19(17)23/h2-12,24H,1H3
InChIKeyXAMVSSNHWUBGRS-UHFFFAOYSA-N
MW329.36 g/mol
LogP4.49
Rot. Bonds2

About 1-[[5-hydroxy-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylidene]naphthalen-2-one

1-[[5-hydroxy-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylidene]naphthalen-2-one (PubChem CID 814567) has the molecular formula C21H15NO3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 1-[[5-hydroxy-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylidene]naphthalen-2-one.

Molecular Properties

Compound Name1-[[5-hydroxy-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylidene]naphthalen-2-one
PubChem CID814567
Molecular FormulaC21H15NO3
Molecular Weight329.36 g/mol
Exact Mass329.11
IUPAC Name1-[[5-hydroxy-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylidene]naphthalen-2-one
SMILESCc1ccc(-c2nc(C=C3C(=O)C=Cc4ccccc43)c(O)o2)cc1
InChIInChI=1S/C21H15NO3/c1-13-6-8-15(9-7-13)20-22-18(21(24)25-20)12-17-16-5-3-2-4-14(16)10-11-19(17)23/h2-12,24H,1H3
InChIKeyXAMVSSNHWUBGRS-UHFFFAOYSA-N
XLogP4.49
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1Z)-1-[[5-hydroxy-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylidene]naphthalen-2-one
CID 135481408
1-[[5-hydroxy-2-(3-nitrophenyl)-1,3-oxazol-4-yl]methylidene]naphthalen-2-one
CID 2826502
4-[(4-methylphenyl)iminomethyl]-2-phenyl-1,3-oxazol-5-ol
CID 571303
(1E)-1-[(2-amino-4-hydroxy-1,3-thiazol-5-yl)methylidene]naphthalen-2-one
CID 135996792
4-[(2-chlorophenyl)iminomethyl]-2-(4-methylphenyl)-1,3-oxazol-5-ol
CID 4247751
2-(1,3-benzodioxol-5-yl)-4-[(Z)-(2-methylindol-3-ylidene)methyl]-1,3-oxazol-5-ol
CID 135608091
3-[(5-hydroxy-2-phenyl-1,3-oxazol-4-yl)methylidene]-7,8-dimethylquinolin-2-one
CID 136913689
2-(3-chlorophenyl)-4-[(2-methylindol-3-ylidene)methyl]-1,3-oxazol-5-ol
CID 4574879
1-[[4-hydroxy-2-(3-methylanilino)-1,3-thiazol-5-yl]methylidene]naphthalen-2-one
CID 1251052
2-(4-fluorophenyl)-4-[(Z)-indol-3-ylidenemethyl]-1,3-oxazol-5-ol
CID 135683156
4-[(Z)-(2-methylindol-3-ylidene)methyl]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-ol
CID 135420907
2-[5-hydroxy-4-[(E)-(2-oxonaphthalen-1-ylidene)methyl]-1-phenylimidazol-2-yl]sulfanylbutanoic acid
CID 137264891

Frequently Asked Questions

What is the IUPAC name of 1-[[5-hydroxy-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylidene]naphthalen-2-one?
The IUPAC name of 1-[[5-hydroxy-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylidene]naphthalen-2-one (CID 814567) is 1-[[5-hydroxy-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylidene]naphthalen-2-one.
What is the SMILES notation for 1-[[5-hydroxy-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylidene]naphthalen-2-one?
The canonical SMILES for 1-[[5-hydroxy-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylidene]naphthalen-2-one is Cc1ccc(-c2nc(C=C3C(=O)C=Cc4ccccc43)c(O)o2)cc1.
What is the InChIKey of 1-[[5-hydroxy-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylidene]naphthalen-2-one?
The InChIKey is XAMVSSNHWUBGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO3/c1-13-6-8-15(9-7-13)20-22-18(21(24)25-20)12-17-16-5-3-2-4-14(16)10-11-19(17)23/h2-12,24H,1H3.
What are the key properties of 1-[[5-hydroxy-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylidene]naphthalen-2-one?
1-[[5-hydroxy-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylidene]naphthalen-2-one has a molecular weight of 329.36 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-hydroxy-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylidene]naphthalen-2-one is sourced from PubChem (CID 814567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).