[4-[(Z)-[5-oxo-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate

C27H23NO4 — CID 19668734

IUPAC[4-[(Z)-[5-oxo-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)Oc1ccc(/C=C2\N=C(c3ccc(C(C)C)cc3)OC2=O)cc1
InChIInChI=1S/C27H23NO4/c1-17(2)20-10-12-21(13-11-20)25-28-24(27(30)32-25)16-19-8-14-22(15-9-19)31-26(29)23-7-5-4-6-18(23)3/h4-17H,1-3H3/b24-16-
InChIKeyDCTRSVVKDZTNCH-JLPGSUDCSA-N
MW425.48 g/mol
LogP5.68
Rot. Bonds5

About [4-[(Z)-[5-oxo-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate

[4-[(Z)-[5-oxo-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate (PubChem CID 19668734) has the molecular formula C27H23NO4 and a molecular weight of 425.48 g/mol. Its IUPAC name is [4-[(Z)-[5-oxo-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate.

Molecular Properties

Compound Name[4-[(Z)-[5-oxo-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate
PubChem CID19668734
Molecular FormulaC27H23NO4
Molecular Weight425.48 g/mol
Exact Mass425.16
IUPAC Name[4-[(Z)-[5-oxo-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)Oc1ccc(/C=C2\N=C(c3ccc(C(C)C)cc3)OC2=O)cc1
InChIInChI=1S/C27H23NO4/c1-17(2)20-10-12-21(13-11-20)25-28-24(27(30)32-25)16-19-8-14-22(15-9-19)31-26(29)23-7-5-4-6-18(23)3/h4-17H,1-3H3/b24-16-
InChIKeyDCTRSVVKDZTNCH-JLPGSUDCSA-N
XLogP5.68
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate
CID 2931630
[4-[[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate
CID 4683703
[4-[(E)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate
CID 6185200
(4Z)-4-[(4-methoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668220
[4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
CID 19672998
[4-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 1041697
[4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
CID 126010360
(4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668255
2-(4-bromophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 2890621
(4Z)-2-(2-methylphenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 5399618
(4Z)-2-(4-fluorophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 806078
[4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 3-methylbenzoate
CID 2260200

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[5-oxo-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate?
The IUPAC name of [4-[(Z)-[5-oxo-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate (CID 19668734) is [4-[(Z)-[5-oxo-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate.
What is the SMILES notation for [4-[(Z)-[5-oxo-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate?
The canonical SMILES for [4-[(Z)-[5-oxo-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate is Cc1ccccc1C(=O)Oc1ccc(/C=C2\N=C(c3ccc(C(C)C)cc3)OC2=O)cc1.
What is the InChIKey of [4-[(Z)-[5-oxo-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate?
The InChIKey is DCTRSVVKDZTNCH-JLPGSUDCSA-N. The full InChI is InChI=1S/C27H23NO4/c1-17(2)20-10-12-21(13-11-20)25-28-24(27(30)32-25)16-19-8-14-22(15-9-19)31-26(29)23-7-5-4-6-18(23)3/h4-17H,1-3H3/b24-16-.
What are the key properties of [4-[(Z)-[5-oxo-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate?
[4-[(Z)-[5-oxo-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate has a molecular weight of 425.48 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[5-oxo-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate is sourced from PubChem (CID 19668734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).