ethyl 2-[[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate

C24H33NO5 — CID 142936520

IUPACethyl 2-[[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate
SMILESC=C(COC1CCCC(OCc2nc(C3=CCCC(C)=C3)oc2C)C1)C(=O)OCC
InChIInChI=1S/C24H33NO5/c1-5-27-24(26)17(3)14-28-20-10-7-11-21(13-20)29-15-22-18(4)30-23(25-22)19-9-6-8-16(2)12-19/h9,12,20-21H,3,5-8,10-11,13-15H2,1-2,4H3
InChIKeyXMMFCRFSNCHNNP-UHFFFAOYSA-N
MW415.53 g/mol
LogP5.07
Rot. Bonds9

About ethyl 2-[[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate

ethyl 2-[[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate (PubChem CID 142936520) has the molecular formula C24H33NO5 and a molecular weight of 415.53 g/mol. Its IUPAC name is ethyl 2-[[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate
PubChem CID142936520
Molecular FormulaC24H33NO5
Molecular Weight415.53 g/mol
Exact Mass415.24
IUPAC Nameethyl 2-[[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate
SMILESC=C(COC1CCCC(OCc2nc(C3=CCCC(C)=C3)oc2C)C1)C(=O)OCC
InChIInChI=1S/C24H33NO5/c1-5-27-24(26)17(3)14-28-20-10-7-11-21(13-20)29-15-22-18(4)30-23(25-22)19-9-6-8-16(2)12-19/h9,12,20-21H,3,5-8,10-11,13-15H2,1-2,4H3
InChIKeyXMMFCRFSNCHNNP-UHFFFAOYSA-N
XLogP5.07
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate with MolForge

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Related Compounds

2-[(1R,3S)-3-[[2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyacetaldehyde
CID 89167273
3-[[2-(4-Fluorocyclohexa-1,5-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexan-1-ol
CID 142936361
(E)-2-ethyl-4-[(1R,3S)-3-[[2-(4-fluorocyclohexa-2,4-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoic acid
CID 142936460
(E)-2-ethyl-4-[3-[[2-[(2Z,4E)-4-fluorohepta-2,4,6-trienyl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoic acid
CID 142936492
[(2Z)-1-[4-[[(1S,3R)-3-hydroxycyclohexyl]oxymethyl]-5-methyl-1,3-oxazol-2-yl]penta-2,4-dienylidene]tungsten
CID 59659173
[(2Z)-1-[4-[[(1S,3R)-3-(2-ethoxycarbonylprop-2-enoxy)cyclohexyl]oxymethyl]-5-methyl-1,3-oxazol-2-yl]penta-2,4-dienylidene]tungsten
CID 59659254
(2-Cyclohexa-1,5-dien-1-yl-5-methyl-1,3-oxazol-4-yl)methanol;cyclohexane
CID 142936229
Acetylene;ethane;3-[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropan-1-amine
CID 142936253
ethane;ethyl 1-[[3-[[2-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]cyclopropane-1-carboxylate
CID 142936454
ethyl 2-[[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate;N-methylpent-4-en-1-amine
CID 142936519
Ethyl 2-(cyclohexylidenemethyl)-5-methyl-1,3-oxazole-4-carboxylate
CID 44557600
[(2Z)-1-[4-[[(1S,3R)-3-hydroxycyclohexyl]oxymethyl]-5-methyl-1,3-oxazol-2-yl]penta-2,4-dienylidene]tungsten
CID 59659174

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate (CID 142936520) is ethyl 2-[[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate is C=C(COC1CCCC(OCc2nc(C3=CCCC(C)=C3)oc2C)C1)C(=O)OCC.
What is the InChIKey of ethyl 2-[[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate?
The InChIKey is XMMFCRFSNCHNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO5/c1-5-27-24(26)17(3)14-28-20-10-7-11-21(13-20)29-15-22-18(4)30-23(25-22)19-9-6-8-16(2)12-19/h9,12,20-21H,3,5-8,10-11,13-15H2,1-2,4H3.
What are the key properties of ethyl 2-[[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate?
ethyl 2-[[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate has a molecular weight of 415.53 g/mol, XLogP of 5.07, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate is sourced from PubChem (CID 142936520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).