ethane;methyl 3-[[3-[6-[(2E)-3-methylidene-2-prop-2-enylideneindol-1-yl]hexyl]-1,2-oxazol-5-yl]methoxy]propanoate;2-phenylethanamine

C36H49N3O4 — CID 142874418

IUPACethane;methyl 3-[[3-[6-[(2E)-3-methylidene-2-prop-2-enylideneindol-1-yl]hexyl]-1,2-oxazol-5-yl]methoxy]propanoate;2-phenylethanamine
SMILESC=C/C=c1\c(=C)c2ccccc2n1CCCCCCc1cc(COCCC(=O)OC)on1.CC.NCCc1ccccc1
InChIInChI=1S/C26H32N2O4.C8H11N.C2H6/c1-4-11-24-20(2)23-13-8-9-14-25(23)28(24)16-10-6-5-7-12-21-18-22(32-27-21)19-31-17-15-26(29)30-3;9-7-6-8-4-2-1-3-5-8;1-2/h4,8-9,11,13-14,18H,1-2,5-7,10,12,15-17,19H2,3H3;1-5H,6-7,9H2;1-2H3/b24-11+;;
InChIKeyJPKUQYFTSSSIMU-ZABJDWAGSA-N
MW587.81 g/mol
LogP6.10
Rot. Bonds15

About ethane;methyl 3-[[3-[6-[(2E)-3-methylidene-2-prop-2-enylideneindol-1-yl]hexyl]-1,2-oxazol-5-yl]methoxy]propanoate;2-phenylethanamine

ethane;methyl 3-[[3-[6-[(2E)-3-methylidene-2-prop-2-enylideneindol-1-yl]hexyl]-1,2-oxazol-5-yl]methoxy]propanoate;2-phenylethanamine (PubChem CID 142874418) has the molecular formula C36H49N3O4 and a molecular weight of 587.81 g/mol. Its IUPAC name is ethane;methyl 3-[[3-[6-[(2E)-3-methylidene-2-prop-2-enylideneindol-1-yl]hexyl]-1,2-oxazol-5-yl]methoxy]propanoate;2-phenylethanamine.

Molecular Properties

Compound Nameethane;methyl 3-[[3-[6-[(2E)-3-methylidene-2-prop-2-enylideneindol-1-yl]hexyl]-1,2-oxazol-5-yl]methoxy]propanoate;2-phenylethanamine
PubChem CID142874418
Molecular FormulaC36H49N3O4
Molecular Weight587.81 g/mol
Exact Mass587.37
IUPAC Nameethane;methyl 3-[[3-[6-[(2E)-3-methylidene-2-prop-2-enylideneindol-1-yl]hexyl]-1,2-oxazol-5-yl]methoxy]propanoate;2-phenylethanamine
SMILESC=C/C=c1\c(=C)c2ccccc2n1CCCCCCc1cc(COCCC(=O)OC)on1.CC.NCCc1ccccc1
InChIInChI=1S/C26H32N2O4.C8H11N.C2H6/c1-4-11-24-20(2)23-13-8-9-14-25(23)28(24)16-10-6-5-7-12-21-18-22(32-27-21)19-31-17-15-26(29)30-3;9-7-6-8-4-2-1-3-5-8;1-2/h4,8-9,11,13-14,18H,1-2,5-7,10,12,15-17,19H2,3H3;1-5H,6-7,9H2;1-2H3/b24-11+;;
InChIKeyJPKUQYFTSSSIMU-ZABJDWAGSA-N
XLogP6.10
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.81
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethane;methyl 3-[[3-[6-[(2E)-3-methylidene-2-prop-2-enylideneindol-1-yl]hexyl]-1,2-oxazol-5-yl]methoxy]propanoate;2-phenylethanamine with MolForge

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Related Compounds

[2-(2,3-Dihydroindol-1-yl)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 7531004
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2539613
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2539611
(3,5-Dimethyl-1,2-oxazol-4-yl)methyl 2-[(2-phenylacetyl)amino]benzoate
CID 2571078
Ethyl 3-(4-(diethylamino)phenyl)isoxazole-5-carboxylate
CID 845072
[3-[4-[(3-Fluorophenyl)methylamino]phenyl]-1,2-oxazol-5-yl]methyl carbamate
CID 66616692
[3-[4-[(2-Fluorophenyl)methylamino]phenyl]-1,2-oxazol-5-yl]methyl carbamate
CID 66617522
Carbamic acid 3-[4-(4-fluoro-benzylamino)-phenyl]-isoxazol-5-ylmethyl ester
CID 66617577
[3-[4-[(3-Fluorophenyl)methylamino]phenyl]-1,2-oxazol-5-yl]methyl formate
CID 141419069
(3-Methyl-1,2-oxazol-5-yl)methyl 2-(4-fluoroanilino)benzoate
CID 18148327
(2S)-2-(benzylamino)-3-[[3-(5-carbazol-9-ylpentyl)-1,2-oxazol-5-yl]methoxy]propanoic acid
CID 10436412
Carbamic acid 3-(4-benzylamino-phenyl)-isoxazol-5-ylmethyl ester
CID 46892231

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-[[3-[6-[(2E)-3-methylidene-2-prop-2-enylideneindol-1-yl]hexyl]-1,2-oxazol-5-yl]methoxy]propanoate;2-phenylethanamine?
The IUPAC name of ethane;methyl 3-[[3-[6-[(2E)-3-methylidene-2-prop-2-enylideneindol-1-yl]hexyl]-1,2-oxazol-5-yl]methoxy]propanoate;2-phenylethanamine (CID 142874418) is ethane;methyl 3-[[3-[6-[(2E)-3-methylidene-2-prop-2-enylideneindol-1-yl]hexyl]-1,2-oxazol-5-yl]methoxy]propanoate;2-phenylethanamine.
What is the SMILES notation for ethane;methyl 3-[[3-[6-[(2E)-3-methylidene-2-prop-2-enylideneindol-1-yl]hexyl]-1,2-oxazol-5-yl]methoxy]propanoate;2-phenylethanamine?
The canonical SMILES for ethane;methyl 3-[[3-[6-[(2E)-3-methylidene-2-prop-2-enylideneindol-1-yl]hexyl]-1,2-oxazol-5-yl]methoxy]propanoate;2-phenylethanamine is C=C/C=c1\c(=C)c2ccccc2n1CCCCCCc1cc(COCCC(=O)OC)on1.CC.NCCc1ccccc1.
What is the InChIKey of ethane;methyl 3-[[3-[6-[(2E)-3-methylidene-2-prop-2-enylideneindol-1-yl]hexyl]-1,2-oxazol-5-yl]methoxy]propanoate;2-phenylethanamine?
The InChIKey is JPKUQYFTSSSIMU-ZABJDWAGSA-N. The full InChI is InChI=1S/C26H32N2O4.C8H11N.C2H6/c1-4-11-24-20(2)23-13-8-9-14-25(23)28(24)16-10-6-5-7-12-21-18-22(32-27-21)19-31-17-15-26(29)30-3;9-7-6-8-4-2-1-3-5-8;1-2/h4,8-9,11,13-14,18H,1-2,5-7,10,12,15-17,19H2,3H3;1-5H,6-7,9H2;1-2H3/b24-11+;;.
What are the key properties of ethane;methyl 3-[[3-[6-[(2E)-3-methylidene-2-prop-2-enylideneindol-1-yl]hexyl]-1,2-oxazol-5-yl]methoxy]propanoate;2-phenylethanamine?
ethane;methyl 3-[[3-[6-[(2E)-3-methylidene-2-prop-2-enylideneindol-1-yl]hexyl]-1,2-oxazol-5-yl]methoxy]propanoate;2-phenylethanamine has a molecular weight of 587.81 g/mol, XLogP of 6.10, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-[[3-[6-[(2E)-3-methylidene-2-prop-2-enylideneindol-1-yl]hexyl]-1,2-oxazol-5-yl]methoxy]propanoate;2-phenylethanamine is sourced from PubChem (CID 142874418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).