(4Z)-2-[(5S,7R)-3-chloro-1-adamantyl]-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one

C20H19ClN2O4 — CID 9313790

IUPAC(4Z)-2-[(5S,7R)-3-chloro-1-adamantyl]-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(C23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)=N/C1=C\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H19ClN2O4/c21-20-9-13-4-14(10-20)8-19(7-13,11-20)18-22-16(17(24)27-18)6-12-2-1-3-15(5-12)23(25)26/h1-3,5-6,13-14H,4,7-11H2/b16-6-/t13-,14+,19?,20?
InChIKeyBMIRDMKQEAEMLJ-NDJXHCFSSA-N
MW386.84 g/mol
LogP4.47
Rot. Bonds3

About (4Z)-2-[(5S,7R)-3-chloro-1-adamantyl]-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one

(4Z)-2-[(5S,7R)-3-chloro-1-adamantyl]-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 9313790) has the molecular formula C20H19ClN2O4 and a molecular weight of 386.84 g/mol. Its IUPAC name is (4Z)-2-[(5S,7R)-3-chloro-1-adamantyl]-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-[(5S,7R)-3-chloro-1-adamantyl]-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
PubChem CID9313790
Molecular FormulaC20H19ClN2O4
Molecular Weight386.84 g/mol
Exact Mass386.10
IUPAC Name(4Z)-2-[(5S,7R)-3-chloro-1-adamantyl]-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(C23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)=N/C1=C\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H19ClN2O4/c21-20-9-13-4-14(10-20)8-19(7-13,11-20)18-22-16(17(24)27-18)6-12-2-1-3-15(5-12)23(25)26/h1-3,5-6,13-14H,4,7-11H2/b16-6-/t13-,14+,19?,20?
InChIKeyBMIRDMKQEAEMLJ-NDJXHCFSSA-N
XLogP4.47
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

2-[4-[[2-(3-chloro-1-adamantyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetic acid
CID 74850323
(4E)-2-(1-adamantyl)-4-benzylidene-1,3-oxazol-5-one
CID 6373995
(4Z)-4-[(3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5396086
(4E)-2-(4-chlorophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 695890
4-[(3-chlorophenyl)methylidene]-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 3689104
(4Z)-4-[(3-iodophenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 6536594
(4E)-2-(1-adamantyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 124640704
2-(2,3-dichlorophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5000015
4-benzylidene-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 3421828
(3-nitrophenyl) (5S,7R)-3-chloroadamantane-1-carboxylate
CID 8881373
2-(3,4-dimethylphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5033416
2-naphthalen-1-yl-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 3361943

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-[(5S,7R)-3-chloro-1-adamantyl]-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-[(5S,7R)-3-chloro-1-adamantyl]-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one (CID 9313790) is (4Z)-2-[(5S,7R)-3-chloro-1-adamantyl]-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-[(5S,7R)-3-chloro-1-adamantyl]-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-[(5S,7R)-3-chloro-1-adamantyl]-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one is O=C1OC(C23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)=N/C1=C\c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (4Z)-2-[(5S,7R)-3-chloro-1-adamantyl]-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is BMIRDMKQEAEMLJ-NDJXHCFSSA-N. The full InChI is InChI=1S/C20H19ClN2O4/c21-20-9-13-4-14(10-20)8-19(7-13,11-20)18-22-16(17(24)27-18)6-12-2-1-3-15(5-12)23(25)26/h1-3,5-6,13-14H,4,7-11H2/b16-6-/t13-,14+,19?,20?.
What are the key properties of (4Z)-2-[(5S,7R)-3-chloro-1-adamantyl]-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-[(5S,7R)-3-chloro-1-adamantyl]-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 386.84 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-[(5S,7R)-3-chloro-1-adamantyl]-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 9313790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).