methyl 4-[[4-[(E)-[2-(1-adamantyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]methyl]benzoate

C29H29NO5 — CID 6376879

IUPACmethyl 4-[[4-[(E)-[2-(1-adamantyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(/C=C3/N=C(C45CC6CC(CC(C6)C4)C5)OC3=O)cc2)cc1
InChIInChI=1S/C29H29NO5/c1-33-26(31)23-6-2-19(3-7-23)17-34-24-8-4-18(5-9-24)13-25-27(32)35-28(30-25)29-14-20-10-21(15-29)12-22(11-20)16-29/h2-9,13,20-22H,10-12,14-17H2,1H3/b25-13+
InChIKeyFDAKMUHGAIRAMY-DHRITJCHSA-N
MW471.55 g/mol
LogP5.56
Rot. Bonds6

About methyl 4-[[4-[(E)-[2-(1-adamantyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]methyl]benzoate

methyl 4-[[4-[(E)-[2-(1-adamantyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]methyl]benzoate (PubChem CID 6376879) has the molecular formula C29H29NO5 and a molecular weight of 471.55 g/mol. Its IUPAC name is methyl 4-[[4-[(E)-[2-(1-adamantyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(E)-[2-(1-adamantyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]methyl]benzoate
PubChem CID6376879
Molecular FormulaC29H29NO5
Molecular Weight471.55 g/mol
Exact Mass471.20
IUPAC Namemethyl 4-[[4-[(E)-[2-(1-adamantyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(/C=C3/N=C(C45CC6CC(CC(C6)C4)C5)OC3=O)cc2)cc1
InChIInChI=1S/C29H29NO5/c1-33-26(31)23-6-2-19(3-7-23)17-34-24-8-4-18(5-9-24)13-25-27(32)35-28(30-25)29-14-20-10-21(15-29)12-22(11-20)16-29/h2-9,13,20-22H,10-12,14-17H2,1H3/b25-13+
InChIKeyFDAKMUHGAIRAMY-DHRITJCHSA-N
XLogP5.56
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.55
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(E)-[2-(1-adamantyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[(E)-[2-(1-adamantyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]methyl]benzoate (CID 6376879) is methyl 4-[[4-[(E)-[2-(1-adamantyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[(E)-[2-(1-adamantyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[(E)-[2-(1-adamantyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccc(/C=C3/N=C(C45CC6CC(CC(C6)C4)C5)OC3=O)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[(E)-[2-(1-adamantyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]methyl]benzoate?
The InChIKey is FDAKMUHGAIRAMY-DHRITJCHSA-N. The full InChI is InChI=1S/C29H29NO5/c1-33-26(31)23-6-2-19(3-7-23)17-34-24-8-4-18(5-9-24)13-25-27(32)35-28(30-25)29-14-20-10-21(15-29)12-22(11-20)16-29/h2-9,13,20-22H,10-12,14-17H2,1H3/b25-13+.
What are the key properties of methyl 4-[[4-[(E)-[2-(1-adamantyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]methyl]benzoate?
methyl 4-[[4-[(E)-[2-(1-adamantyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]methyl]benzoate has a molecular weight of 471.55 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(E)-[2-(1-adamantyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 6376879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).