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

C24H17NO4 — CID 3565842

IUPAC[2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccccc2C=C2N=C(c3ccccc3)OC2=O)c1
InChIInChI=1S/C24H17NO4/c1-16-8-7-12-19(14-16)23(26)28-21-13-6-5-11-18(21)15-20-24(27)29-22(25-20)17-9-3-2-4-10-17/h2-15H,1H3
InChIKeyDIKBJQRJMBTZGJ-UHFFFAOYSA-N
MW383.40 g/mol
LogP4.56
Rot. Bonds4

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

[2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 3-methylbenzoate (PubChem CID 3565842) has the molecular formula C24H17NO4 and a molecular weight of 383.40 g/mol. Its IUPAC name is [2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 3-methylbenzoate
PubChem CID3565842
Molecular FormulaC24H17NO4
Molecular Weight383.40 g/mol
Exact Mass383.12
IUPAC Name[2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccccc2C=C2N=C(c3ccccc3)OC2=O)c1
InChIInChI=1S/C24H17NO4/c1-16-8-7-12-19(14-16)23(26)28-21-13-6-5-11-18(21)15-20-24(27)29-22(25-20)17-9-3-2-4-10-17/h2-15H,1H3
InChIKeyDIKBJQRJMBTZGJ-UHFFFAOYSA-N
XLogP4.56
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 54.56
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

[2-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 1269239
[2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate
CID 3648862
[4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 3-methylbenzoate
CID 2260200
2-[2-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetic acid
CID 9312909
[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate
CID 19669950
2-[2-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 9312908
[2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 3-phenylprop-2-enoate
CID 2896516
[2-[[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 1336219
[2,4-dibromo-6-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate
CID 126200067
[2-[[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 4254308
[2-ethoxy-4-[(Z)-[2-(4-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate
CID 126015744
(4Z)-4-[(2-methoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 6514787

Frequently Asked Questions

What is the IUPAC name of [2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 3-methylbenzoate?
The IUPAC name of [2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 3-methylbenzoate (CID 3565842) is [2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 3-methylbenzoate.
What is the SMILES notation for [2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 3-methylbenzoate?
The canonical SMILES for [2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 3-methylbenzoate is Cc1cccc(C(=O)Oc2ccccc2C=C2N=C(c3ccccc3)OC2=O)c1.
What is the InChIKey of [2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 3-methylbenzoate?
The InChIKey is DIKBJQRJMBTZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO4/c1-16-8-7-12-19(14-16)23(26)28-21-13-6-5-11-18(21)15-20-24(27)29-22(25-20)17-9-3-2-4-10-17/h2-15H,1H3.
What are the key properties of [2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 3-methylbenzoate?
[2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 3-methylbenzoate has a molecular weight of 383.40 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 3-methylbenzoate is sourced from PubChem (CID 3565842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).