methyl 4-[(4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-5-oxo-1,2-oxazol-3-yl]benzoate

C24H23NO6 — CID 139254288

IUPACmethyl 4-[(4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-5-oxo-1,2-oxazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(C2=NOC(=O)/C2=C\c2ccc(OCC3CCCCO3)cc2)cc1
InChIInChI=1S/C24H23NO6/c1-28-23(26)18-9-7-17(8-10-18)22-21(24(27)31-25-22)14-16-5-11-19(12-6-16)30-15-20-4-2-3-13-29-20/h5-12,14,20H,2-4,13,15H2,1H3/b21-14-
InChIKeyHOVMEMMZZSPNBZ-STZFKDTASA-N
MW421.45 g/mol
LogP3.77
Rot. Bonds6

About methyl 4-[(4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-5-oxo-1,2-oxazol-3-yl]benzoate

methyl 4-[(4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-5-oxo-1,2-oxazol-3-yl]benzoate (PubChem CID 139254288) has the molecular formula C24H23NO6 and a molecular weight of 421.45 g/mol. Its IUPAC name is methyl 4-[(4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-5-oxo-1,2-oxazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-5-oxo-1,2-oxazol-3-yl]benzoate
PubChem CID139254288
Molecular FormulaC24H23NO6
Molecular Weight421.45 g/mol
Exact Mass421.15
IUPAC Namemethyl 4-[(4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-5-oxo-1,2-oxazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(C2=NOC(=O)/C2=C\c2ccc(OCC3CCCCO3)cc2)cc1
InChIInChI=1S/C24H23NO6/c1-28-23(26)18-9-7-17(8-10-18)22-21(24(27)31-25-22)14-16-5-11-19(12-6-16)30-15-20-4-2-3-13-29-20/h5-12,14,20H,2-4,13,15H2,1H3/b21-14-
InChIKeyHOVMEMMZZSPNBZ-STZFKDTASA-N
XLogP3.77
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Analyze methyl 4-[(4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-5-oxo-1,2-oxazol-3-yl]benzoate with MolForge

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Related Compounds

(4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-one
CID 139254285
(4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-3-(4-pyridin-2-ylphenyl)-1,2-oxazol-5-one
CID 139254286
(4-methoxycarbonylphenyl) 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 2677890
[4-[(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate
CID 3288875
methyl 4-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoate
CID 17222269
methyl 4-[[2-oxo-2-[4-(oxolan-2-ylmethoxy)anilino]ethyl]amino]benzoate
CID 54816958
methyl 4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178607
N-cycloheptyl-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 2125237
methyl 4-[3-(oxolan-2-yl)propoxy]benzoate
CID 65158529
N'-[4-(oxolan-2-ylmethoxy)benzoyl]-4-phenylbenzohydrazide
CID 17222468
methyl 3-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamoyl]benzoate
CID 41442893
[2-oxo-3-[4-[[(2R)-oxolan-2-yl]methoxy]benzoyl]oxypropyl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 29182803

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-5-oxo-1,2-oxazol-3-yl]benzoate?
The IUPAC name of methyl 4-[(4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-5-oxo-1,2-oxazol-3-yl]benzoate (CID 139254288) is methyl 4-[(4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-5-oxo-1,2-oxazol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[(4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-5-oxo-1,2-oxazol-3-yl]benzoate?
The canonical SMILES for methyl 4-[(4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-5-oxo-1,2-oxazol-3-yl]benzoate is COC(=O)c1ccc(C2=NOC(=O)/C2=C\c2ccc(OCC3CCCCO3)cc2)cc1.
What is the InChIKey of methyl 4-[(4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-5-oxo-1,2-oxazol-3-yl]benzoate?
The InChIKey is HOVMEMMZZSPNBZ-STZFKDTASA-N. The full InChI is InChI=1S/C24H23NO6/c1-28-23(26)18-9-7-17(8-10-18)22-21(24(27)31-25-22)14-16-5-11-19(12-6-16)30-15-20-4-2-3-13-29-20/h5-12,14,20H,2-4,13,15H2,1H3/b21-14-.
What are the key properties of methyl 4-[(4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-5-oxo-1,2-oxazol-3-yl]benzoate?
methyl 4-[(4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-5-oxo-1,2-oxazol-3-yl]benzoate has a molecular weight of 421.45 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-5-oxo-1,2-oxazol-3-yl]benzoate is sourced from PubChem (CID 139254288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).