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

C22H24ClNO4 — CID 9313796

IUPAC(4Z)-2-[(5S,7R)-3-chloro-1-adamantyl]-4-[(2,3-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1cccc(/C=C2\N=C(C34C[C@@H]5C[C@@H](CC(Cl)(C5)C3)C4)OC2=O)c1OC
InChIInChI=1S/C22H24ClNO4/c1-26-17-5-3-4-15(18(17)27-2)7-16-19(25)28-20(24-16)21-8-13-6-14(9-21)11-22(23,10-13)12-21/h3-5,7,13-14H,6,8-12H2,1-2H3/b16-7-/t13-,14+,21?,22?
InChIKeyNSLZKJSWFLTBFO-XYOMDARISA-N
MW401.89 g/mol
LogP4.58
Rot. Bonds4

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

(4Z)-2-[(5S,7R)-3-chloro-1-adamantyl]-4-[(2,3-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 9313796) has the molecular formula C22H24ClNO4 and a molecular weight of 401.89 g/mol. Its IUPAC name is (4Z)-2-[(5S,7R)-3-chloro-1-adamantyl]-4-[(2,3-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-[(5S,7R)-3-chloro-1-adamantyl]-4-[(2,3-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID9313796
Molecular FormulaC22H24ClNO4
Molecular Weight401.89 g/mol
Exact Mass401.14
IUPAC Name(4Z)-2-[(5S,7R)-3-chloro-1-adamantyl]-4-[(2,3-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1cccc(/C=C2\N=C(C34C[C@@H]5C[C@@H](CC(Cl)(C5)C3)C4)OC2=O)c1OC
InChIInChI=1S/C22H24ClNO4/c1-26-17-5-3-4-15(18(17)27-2)7-16-19(25)28-20(24-16)21-8-13-6-14(9-21)11-22(23,10-13)12-21/h3-5,7,13-14H,6,8-12H2,1-2H3/b16-7-/t13-,14+,21?,22?
InChIKeyNSLZKJSWFLTBFO-XYOMDARISA-N
XLogP4.58
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 54.58
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'}

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Related Compounds

(4Z)-2-(1-adamantyl)-4-[(2,3-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 35722161
(4Z)-2-[(5S,7R)-3-chloro-1-adamantyl]-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 9313790
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-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 124640704
(4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(3-iodophenyl)-1,3-oxazol-5-one
CID 1354608
(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 797131
(4E)-2-(1-adamantyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6055253
(4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one
CID 18074330
2-(4-tert-butylphenyl)-4-[(2,3-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3351746
(4E)-2-(1-adamantyl)-4-benzylidene-1,3-oxazol-5-one
CID 6373995
(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
CID 97353715
(4Z)-2-(3-methoxyphenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2687417

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-[(5S,7R)-3-chloro-1-adamantyl]-4-[(2,3-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-[(5S,7R)-3-chloro-1-adamantyl]-4-[(2,3-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 9313796) is (4Z)-2-[(5S,7R)-3-chloro-1-adamantyl]-4-[(2,3-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-[(5S,7R)-3-chloro-1-adamantyl]-4-[(2,3-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-[(5S,7R)-3-chloro-1-adamantyl]-4-[(2,3-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one is COc1cccc(/C=C2\N=C(C34C[C@@H]5C[C@@H](CC(Cl)(C5)C3)C4)OC2=O)c1OC.
What is the InChIKey of (4Z)-2-[(5S,7R)-3-chloro-1-adamantyl]-4-[(2,3-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is NSLZKJSWFLTBFO-XYOMDARISA-N. The full InChI is InChI=1S/C22H24ClNO4/c1-26-17-5-3-4-15(18(17)27-2)7-16-19(25)28-20(24-16)21-8-13-6-14(9-21)11-22(23,10-13)12-21/h3-5,7,13-14H,6,8-12H2,1-2H3/b16-7-/t13-,14+,21?,22?.
What are the key properties of (4Z)-2-[(5S,7R)-3-chloro-1-adamantyl]-4-[(2,3-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-[(5S,7R)-3-chloro-1-adamantyl]-4-[(2,3-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 401.89 g/mol, XLogP of 4.58, 4 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-[(2,3-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 9313796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).