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

C24H17NO4 — CID 1269239

IUPAC[2-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
SMILESCc1cccc(C2=NC(=Cc3ccccc3OC(=O)c3ccccc3)C(=O)O2)c1
InChIInChI=1S/C24H17NO4/c1-16-8-7-12-19(14-16)22-25-20(24(27)29-22)15-18-11-5-6-13-21(18)28-23(26)17-9-3-2-4-10-17/h2-15H,1H3
InChIKeyKSNHYMZMRLYRNB-UHFFFAOYSA-N
MW383.40 g/mol
LogP4.56
Rot. Bonds4

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

[2-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate (PubChem CID 1269239) has the molecular formula C24H17NO4 and a molecular weight of 383.40 g/mol. Its IUPAC name is [2-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
PubChem CID1269239
Molecular FormulaC24H17NO4
Molecular Weight383.40 g/mol
Exact Mass383.12
IUPAC Name[2-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
SMILESCc1cccc(C2=NC(=Cc3ccccc3OC(=O)c3ccccc3)C(=O)O2)c1
InChIInChI=1S/C24H17NO4/c1-16-8-7-12-19(14-16)22-25-20(24(27)29-22)15-18-11-5-6-13-21(18)28-23(26)17-9-3-2-4-10-17/h2-15H,1H3
InChIKeyKSNHYMZMRLYRNB-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-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 3-methylbenzoate
CID 3565842
[2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate
CID 3648862
2-[2-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetic acid
CID 9312909
2-[2-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 9312908
[4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 3-methylbenzoate
CID 2260200
[2-[[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 4254308
[4-methoxy-2-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 6045220
[2-methoxy-4-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-bromobenzoate
CID 126197987
[2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzoate
CID 126199505
[2-[[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 1336219
[2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 3-phenylprop-2-enoate
CID 2896516
[2-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19662083

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate?
The IUPAC name of [2-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate (CID 1269239) is [2-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [2-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate?
The canonical SMILES for [2-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate is Cc1cccc(C2=NC(=Cc3ccccc3OC(=O)c3ccccc3)C(=O)O2)c1.
What is the InChIKey of [2-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate?
The InChIKey is KSNHYMZMRLYRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO4/c1-16-8-7-12-19(14-16)22-25-20(24(27)29-22)15-18-11-5-6-13-21(18)28-23(26)17-9-3-2-4-10-17/h2-15H,1H3.
What are the key properties of [2-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate?
[2-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate 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-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 1269239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).