methyl 2-[5-[2-(2-cyclohex-2-en-1-yl-1,3-oxazol-4-yl)ethoxy]-2,3-dihydro-1H-inden-1-yl]butanoate

C25H31NO4 — CID 134583329

IUPACmethyl 2-[5-[2-(2-cyclohex-2-en-1-yl-1,3-oxazol-4-yl)ethoxy]-2,3-dihydro-1H-inden-1-yl]butanoate
SMILESCCC(C(=O)OC)C1CCc2cc(OCCc3coc(C4C=CCCC4)n3)ccc21
InChIInChI=1S/C25H31NO4/c1-3-21(25(27)28-2)23-11-9-18-15-20(10-12-22(18)23)29-14-13-19-16-30-24(26-19)17-7-5-4-6-8-17/h5,7,10,12,15-17,21,23H,3-4,6,8-9,11,13-14H2,1-2H3
InChIKeyOUBOPRAZPLIGIP-UHFFFAOYSA-N
MW409.53 g/mol
LogP5.35
Rot. Bonds8

About methyl 2-[5-[2-(2-cyclohex-2-en-1-yl-1,3-oxazol-4-yl)ethoxy]-2,3-dihydro-1H-inden-1-yl]butanoate

methyl 2-[5-[2-(2-cyclohex-2-en-1-yl-1,3-oxazol-4-yl)ethoxy]-2,3-dihydro-1H-inden-1-yl]butanoate (PubChem CID 134583329) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is methyl 2-[5-[2-(2-cyclohex-2-en-1-yl-1,3-oxazol-4-yl)ethoxy]-2,3-dihydro-1H-inden-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 2-[5-[2-(2-cyclohex-2-en-1-yl-1,3-oxazol-4-yl)ethoxy]-2,3-dihydro-1H-inden-1-yl]butanoate
PubChem CID134583329
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Namemethyl 2-[5-[2-(2-cyclohex-2-en-1-yl-1,3-oxazol-4-yl)ethoxy]-2,3-dihydro-1H-inden-1-yl]butanoate
SMILESCCC(C(=O)OC)C1CCc2cc(OCCc3coc(C4C=CCCC4)n3)ccc21
InChIInChI=1S/C25H31NO4/c1-3-21(25(27)28-2)23-11-9-18-15-20(10-12-22(18)23)29-14-13-19-16-30-24(26-19)17-7-5-4-6-8-17/h5,7,10,12,15-17,21,23H,3-4,6,8-9,11,13-14H2,1-2H3
InChIKeyOUBOPRAZPLIGIP-UHFFFAOYSA-N
XLogP5.35
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[2-(2-cyclohex-2-en-1-yl-1,3-oxazol-4-yl)ethoxy]-2,3-dihydro-1H-inden-1-yl]butanoate?
The IUPAC name of methyl 2-[5-[2-(2-cyclohex-2-en-1-yl-1,3-oxazol-4-yl)ethoxy]-2,3-dihydro-1H-inden-1-yl]butanoate (CID 134583329) is methyl 2-[5-[2-(2-cyclohex-2-en-1-yl-1,3-oxazol-4-yl)ethoxy]-2,3-dihydro-1H-inden-1-yl]butanoate.
What is the SMILES notation for methyl 2-[5-[2-(2-cyclohex-2-en-1-yl-1,3-oxazol-4-yl)ethoxy]-2,3-dihydro-1H-inden-1-yl]butanoate?
The canonical SMILES for methyl 2-[5-[2-(2-cyclohex-2-en-1-yl-1,3-oxazol-4-yl)ethoxy]-2,3-dihydro-1H-inden-1-yl]butanoate is CCC(C(=O)OC)C1CCc2cc(OCCc3coc(C4C=CCCC4)n3)ccc21.
What is the InChIKey of methyl 2-[5-[2-(2-cyclohex-2-en-1-yl-1,3-oxazol-4-yl)ethoxy]-2,3-dihydro-1H-inden-1-yl]butanoate?
The InChIKey is OUBOPRAZPLIGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4/c1-3-21(25(27)28-2)23-11-9-18-15-20(10-12-22(18)23)29-14-13-19-16-30-24(26-19)17-7-5-4-6-8-17/h5,7,10,12,15-17,21,23H,3-4,6,8-9,11,13-14H2,1-2H3.
What are the key properties of methyl 2-[5-[2-(2-cyclohex-2-en-1-yl-1,3-oxazol-4-yl)ethoxy]-2,3-dihydro-1H-inden-1-yl]butanoate?
methyl 2-[5-[2-(2-cyclohex-2-en-1-yl-1,3-oxazol-4-yl)ethoxy]-2,3-dihydro-1H-inden-1-yl]butanoate has a molecular weight of 409.53 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[2-(2-cyclohex-2-en-1-yl-1,3-oxazol-4-yl)ethoxy]-2,3-dihydro-1H-inden-1-yl]butanoate is sourced from PubChem (CID 134583329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).