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

C20H12N2O5 — CID 2826502

IUPAC1-[[5-hydroxy-2-(3-nitrophenyl)-1,3-oxazol-4-yl]methylidene]naphthalen-2-one
SMILESO=C1C=Cc2ccccc2C1=Cc1nc(-c2cccc([N+](=O)[O-])c2)oc1O
InChIInChI=1S/C20H12N2O5/c23-18-9-8-12-4-1-2-7-15(12)16(18)11-17-20(24)27-19(21-17)13-5-3-6-14(10-13)22(25)26/h1-11,24H
InChIKeyFPUQEFKIOAJKDP-UHFFFAOYSA-N
MW360.33 g/mol
LogP4.09
Rot. Bonds3

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

1-[[5-hydroxy-2-(3-nitrophenyl)-1,3-oxazol-4-yl]methylidene]naphthalen-2-one (PubChem CID 2826502) has the molecular formula C20H12N2O5 and a molecular weight of 360.33 g/mol. Its IUPAC name is 1-[[5-hydroxy-2-(3-nitrophenyl)-1,3-oxazol-4-yl]methylidene]naphthalen-2-one.

Molecular Properties

Compound Name1-[[5-hydroxy-2-(3-nitrophenyl)-1,3-oxazol-4-yl]methylidene]naphthalen-2-one
PubChem CID2826502
Molecular FormulaC20H12N2O5
Molecular Weight360.33 g/mol
Exact Mass360.07
IUPAC Name1-[[5-hydroxy-2-(3-nitrophenyl)-1,3-oxazol-4-yl]methylidene]naphthalen-2-one
SMILESO=C1C=Cc2ccccc2C1=Cc1nc(-c2cccc([N+](=O)[O-])c2)oc1O
InChIInChI=1S/C20H12N2O5/c23-18-9-8-12-4-1-2-7-15(12)16(18)11-17-20(24)27-19(21-17)13-5-3-6-14(10-13)22(25)26/h1-11,24H
InChIKeyFPUQEFKIOAJKDP-UHFFFAOYSA-N
XLogP4.09
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[5-hydroxy-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylidene]naphthalen-2-one
CID 814567
(1Z)-1-[[5-hydroxy-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylidene]naphthalen-2-one
CID 135481408
4-(2-methylphenyl)-2-(3-nitrophenyl)-1,3-oxazin-6-one
CID 2904571
(1Z)-1-[(N-hydroxy-4-nitroanilino)methylidene]naphthalen-2-one
CID 12963086
2-(2-chlorophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 781502
2-(3-chlorophenyl)-4-[(2-methylindol-3-ylidene)methyl]-1,3-oxazol-5-ol
CID 4574879
4-[(2-iodophenyl)iminomethyl]-2-(4-nitrophenyl)-1,3-oxazol-5-ol
CID 4526242
3-[5-hydroxy-4-[(2-methylindol-3-ylidene)methyl]-1,3-oxazol-2-yl]-N,N-dimethylbenzenesulfonamide
CID 135954910
2-(3-nitrophenyl)naphthalene-1,4-dione
CID 125480138
5-methyl-2-(3-nitrophenyl)-1,3-oxazole-4-carboxylic acid
CID 62232635
2-(3,5-dinitrophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 21205474
2-(4-methylphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 785031

Frequently Asked Questions

What is the IUPAC name of 1-[[5-hydroxy-2-(3-nitrophenyl)-1,3-oxazol-4-yl]methylidene]naphthalen-2-one?
The IUPAC name of 1-[[5-hydroxy-2-(3-nitrophenyl)-1,3-oxazol-4-yl]methylidene]naphthalen-2-one (CID 2826502) is 1-[[5-hydroxy-2-(3-nitrophenyl)-1,3-oxazol-4-yl]methylidene]naphthalen-2-one.
What is the SMILES notation for 1-[[5-hydroxy-2-(3-nitrophenyl)-1,3-oxazol-4-yl]methylidene]naphthalen-2-one?
The canonical SMILES for 1-[[5-hydroxy-2-(3-nitrophenyl)-1,3-oxazol-4-yl]methylidene]naphthalen-2-one is O=C1C=Cc2ccccc2C1=Cc1nc(-c2cccc([N+](=O)[O-])c2)oc1O.
What is the InChIKey of 1-[[5-hydroxy-2-(3-nitrophenyl)-1,3-oxazol-4-yl]methylidene]naphthalen-2-one?
The InChIKey is FPUQEFKIOAJKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O5/c23-18-9-8-12-4-1-2-7-15(12)16(18)11-17-20(24)27-19(21-17)13-5-3-6-14(10-13)22(25)26/h1-11,24H.
What are the key properties of 1-[[5-hydroxy-2-(3-nitrophenyl)-1,3-oxazol-4-yl]methylidene]naphthalen-2-one?
1-[[5-hydroxy-2-(3-nitrophenyl)-1,3-oxazol-4-yl]methylidene]naphthalen-2-one has a molecular weight of 360.33 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-hydroxy-2-(3-nitrophenyl)-1,3-oxazol-4-yl]methylidene]naphthalen-2-one is sourced from PubChem (CID 2826502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).