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

C29H29NO5 — CID 3922089

IUPACmethyl 4-[[4-[[2-(1-adamantyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(C=C3N=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
InChIKeyFDAKMUHGAIRAMY-UHFFFAOYSA-N
MW471.55 g/mol
LogP5.56
Rot. Bonds6

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

methyl 4-[[4-[[2-(1-adamantyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]methyl]benzoate (PubChem CID 3922089) has the molecular formula C29H29NO5 and a molecular weight of 471.55 g/mol. Its IUPAC name is methyl 4-[[4-[[2-(1-adamantyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[[2-(1-adamantyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]methyl]benzoate
PubChem CID3922089
Molecular FormulaC29H29NO5
Molecular Weight471.55 g/mol
Exact Mass471.20
IUPAC Namemethyl 4-[[4-[[2-(1-adamantyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(C=C3N=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
InChIKeyFDAKMUHGAIRAMY-UHFFFAOYSA-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'}

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

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Related Compounds

methyl 4-[[4-[(E)-[2-(1-adamantyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]methyl]benzoate
CID 6376879
(4E)-2-(1-adamantyl)-4-benzylidene-1,3-oxazol-5-one
CID 6373995
2-[4-[[2-(3-chloro-1-adamantyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetic acid
CID 74850323
(4E)-2-(1-adamantyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 124640704
(4E)-2-(1-adamantyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6055253
methyl 4-[[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 3876986
methyl 4-[[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 2407179
methyl 4-[[4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoate
CID 6250967
methyl 4-[[4-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]phenoxy]methyl]benzoate
CID 6152860
methyl 4-[[4-[(4-oxochromen-3-ylidene)methyl]phenoxy]methyl]benzoate
CID 5092070
4-[[4-[(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 3902892
methyl 4-[[4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 23631878

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[[2-(1-adamantyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[[2-(1-adamantyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]methyl]benzoate (CID 3922089) is methyl 4-[[4-[[2-(1-adamantyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[[2-(1-adamantyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[[2-(1-adamantyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccc(C=C3N=C(C45CC6CC(CC(C6)C4)C5)OC3=O)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[[2-(1-adamantyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]methyl]benzoate?
The InChIKey is FDAKMUHGAIRAMY-UHFFFAOYSA-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.
What are the key properties of methyl 4-[[4-[[2-(1-adamantyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]methyl]benzoate?
methyl 4-[[4-[[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-[[2-(1-adamantyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 3922089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).