ethane;(2E,4E)-hexa-2,4-dienamide;methyl 3-[[3-[5-(3-methylidene-2H-indol-1-yl)pentyl]-1,2-oxazol-5-yl]methoxy]propanoate;prop-1-ene

C33H49N3O5 — CID 142874506

IUPACethane;(2E,4E)-hexa-2,4-dienamide;methyl 3-[[3-[5-(3-methylidene-2H-indol-1-yl)pentyl]-1,2-oxazol-5-yl]methoxy]propanoate;prop-1-ene
SMILESC/C=C/C=C/C(N)=O.C=C1CN(CCCCCc2cc(COCCC(=O)OC)on2)c2ccccc21.C=CC.CC
InChIInChI=1S/C22H28N2O4.C6H9NO.C3H6.C2H6/c1-17-15-24(21-10-6-5-9-20(17)21)12-7-3-4-8-18-14-19(28-23-18)16-27-13-11-22(25)26-2;1-2-3-4-5-6(7)8;1-3-2;1-2/h5-6,9-10,14H,1,3-4,7-8,11-13,15-16H2,2H3;2-5H,1H3,(H2,7,8);3H,1H2,2H3;1-2H3/b;3-2+,5-4+;;
InChIKeyKQHVASNOLHRHIG-VRUIMAEFSA-N
MW567.77 g/mol
LogP6.82
Rot. Bonds13

About ethane;(2E,4E)-hexa-2,4-dienamide;methyl 3-[[3-[5-(3-methylidene-2H-indol-1-yl)pentyl]-1,2-oxazol-5-yl]methoxy]propanoate;prop-1-ene

ethane;(2E,4E)-hexa-2,4-dienamide;methyl 3-[[3-[5-(3-methylidene-2H-indol-1-yl)pentyl]-1,2-oxazol-5-yl]methoxy]propanoate;prop-1-ene (PubChem CID 142874506) has the molecular formula C33H49N3O5 and a molecular weight of 567.77 g/mol. Its IUPAC name is ethane;(2E,4E)-hexa-2,4-dienamide;methyl 3-[[3-[5-(3-methylidene-2H-indol-1-yl)pentyl]-1,2-oxazol-5-yl]methoxy]propanoate;prop-1-ene.

Molecular Properties

Compound Nameethane;(2E,4E)-hexa-2,4-dienamide;methyl 3-[[3-[5-(3-methylidene-2H-indol-1-yl)pentyl]-1,2-oxazol-5-yl]methoxy]propanoate;prop-1-ene
PubChem CID142874506
Molecular FormulaC33H49N3O5
Molecular Weight567.77 g/mol
Exact Mass567.37
IUPAC Nameethane;(2E,4E)-hexa-2,4-dienamide;methyl 3-[[3-[5-(3-methylidene-2H-indol-1-yl)pentyl]-1,2-oxazol-5-yl]methoxy]propanoate;prop-1-ene
SMILESC/C=C/C=C/C(N)=O.C=C1CN(CCCCCc2cc(COCCC(=O)OC)on2)c2ccccc21.C=CC.CC
InChIInChI=1S/C22H28N2O4.C6H9NO.C3H6.C2H6/c1-17-15-24(21-10-6-5-9-20(17)21)12-7-3-4-8-18-14-19(28-23-18)16-27-13-11-22(25)26-2;1-2-3-4-5-6(7)8;1-3-2;1-2/h5-6,9-10,14H,1,3-4,7-8,11-13,15-16H2,2H3;2-5H,1H3,(H2,7,8);3H,1H2,2H3;1-2H3/b;3-2+,5-4+;;
InChIKeyKQHVASNOLHRHIG-VRUIMAEFSA-N
XLogP6.82
TPSA107.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.77
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethane;(2E,4E)-hexa-2,4-dienamide;methyl 3-[[3-[5-(3-methylidene-2H-indol-1-yl)pentyl]-1,2-oxazol-5-yl]methoxy]propanoate;prop-1-ene with MolForge

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Related Compounds

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CID 2377913
CID 2377913
CID 2539611
CID 2539611
CID 2571078
CID 2571078
CID 7660695
CID 7660695
CID 2535750
CID 2535750
CID 16298154
CID 16298154
CID 7561038
CID 7561038
CID 44334733
CID 44334733
CID 845072
CID 845072

Frequently Asked Questions

What is the IUPAC name of ethane;(2E,4E)-hexa-2,4-dienamide;methyl 3-[[3-[5-(3-methylidene-2H-indol-1-yl)pentyl]-1,2-oxazol-5-yl]methoxy]propanoate;prop-1-ene?
The IUPAC name of ethane;(2E,4E)-hexa-2,4-dienamide;methyl 3-[[3-[5-(3-methylidene-2H-indol-1-yl)pentyl]-1,2-oxazol-5-yl]methoxy]propanoate;prop-1-ene (CID 142874506) is ethane;(2E,4E)-hexa-2,4-dienamide;methyl 3-[[3-[5-(3-methylidene-2H-indol-1-yl)pentyl]-1,2-oxazol-5-yl]methoxy]propanoate;prop-1-ene.
What is the SMILES notation for ethane;(2E,4E)-hexa-2,4-dienamide;methyl 3-[[3-[5-(3-methylidene-2H-indol-1-yl)pentyl]-1,2-oxazol-5-yl]methoxy]propanoate;prop-1-ene?
The canonical SMILES for ethane;(2E,4E)-hexa-2,4-dienamide;methyl 3-[[3-[5-(3-methylidene-2H-indol-1-yl)pentyl]-1,2-oxazol-5-yl]methoxy]propanoate;prop-1-ene is C/C=C/C=C/C(N)=O.C=C1CN(CCCCCc2cc(COCCC(=O)OC)on2)c2ccccc21.C=CC.CC.
What is the InChIKey of ethane;(2E,4E)-hexa-2,4-dienamide;methyl 3-[[3-[5-(3-methylidene-2H-indol-1-yl)pentyl]-1,2-oxazol-5-yl]methoxy]propanoate;prop-1-ene?
The InChIKey is KQHVASNOLHRHIG-VRUIMAEFSA-N. The full InChI is InChI=1S/C22H28N2O4.C6H9NO.C3H6.C2H6/c1-17-15-24(21-10-6-5-9-20(17)21)12-7-3-4-8-18-14-19(28-23-18)16-27-13-11-22(25)26-2;1-2-3-4-5-6(7)8;1-3-2;1-2/h5-6,9-10,14H,1,3-4,7-8,11-13,15-16H2,2H3;2-5H,1H3,(H2,7,8);3H,1H2,2H3;1-2H3/b;3-2+,5-4+;;.
What are the key properties of ethane;(2E,4E)-hexa-2,4-dienamide;methyl 3-[[3-[5-(3-methylidene-2H-indol-1-yl)pentyl]-1,2-oxazol-5-yl]methoxy]propanoate;prop-1-ene?
ethane;(2E,4E)-hexa-2,4-dienamide;methyl 3-[[3-[5-(3-methylidene-2H-indol-1-yl)pentyl]-1,2-oxazol-5-yl]methoxy]propanoate;prop-1-ene has a molecular weight of 567.77 g/mol, XLogP of 6.82, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,4E)-hexa-2,4-dienamide;methyl 3-[[3-[5-(3-methylidene-2H-indol-1-yl)pentyl]-1,2-oxazol-5-yl]methoxy]propanoate;prop-1-ene is sourced from PubChem (CID 142874506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).