5-[[2-hydroxy-3-[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]propoxy]carbonylamino]pentyl 2-methylprop-2-enoate

C25H35NO8 — CID 118331489

IUPAC5-[[2-hydroxy-3-[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]propoxy]carbonylamino]pentyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCNC(=O)OCC(O)COc1ccc(CCOC(=O)C(=C)C)cc1
InChIInChI=1S/C25H35NO8/c1-18(2)23(28)31-14-7-5-6-13-26-25(30)34-17-21(27)16-33-22-10-8-20(9-11-22)12-15-32-24(29)19(3)4/h8-11,21,27H,1,3,5-7,12-17H2,2,4H3,(H,26,30)
InChIKeyHNSPVUNUNKZVFK-UHFFFAOYSA-N
MW477.55 g/mol
LogP3.10
Rot. Bonds16

About 5-[[2-hydroxy-3-[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]propoxy]carbonylamino]pentyl 2-methylprop-2-enoate

5-[[2-hydroxy-3-[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]propoxy]carbonylamino]pentyl 2-methylprop-2-enoate (PubChem CID 118331489) has the molecular formula C25H35NO8 and a molecular weight of 477.55 g/mol. Its IUPAC name is 5-[[2-hydroxy-3-[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]propoxy]carbonylamino]pentyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name5-[[2-hydroxy-3-[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]propoxy]carbonylamino]pentyl 2-methylprop-2-enoate
PubChem CID118331489
Molecular FormulaC25H35NO8
Molecular Weight477.55 g/mol
Exact Mass477.24
IUPAC Name5-[[2-hydroxy-3-[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]propoxy]carbonylamino]pentyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCNC(=O)OCC(O)COc1ccc(CCOC(=O)C(=C)C)cc1
InChIInChI=1S/C25H35NO8/c1-18(2)23(28)31-14-7-5-6-13-26-25(30)34-17-21(27)16-33-22-10-8-20(9-11-22)12-15-32-24(29)19(3)4/h8-11,21,27H,1,3,5-7,12-17H2,2,4H3,(H,26,30)
InChIKeyHNSPVUNUNKZVFK-UHFFFAOYSA-N
XLogP3.10
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-[[2-hydroxy-3-[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]propoxy]carbonylamino]pentyl 2-methylprop-2-enoate with MolForge

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Related Compounds

3-[2-[4-[2-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxy]ethoxy]phenyl]ethoxycarbonylamino]propyl 2-methylprop-2-enoate
CID 118331503
[3-(4-hexylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 139601199
2-[2-[4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]ethoxy]phenyl]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 118331491
2-[2-(4-methylphenyl)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 58004900
5-[4-[4-[5-(2-methylprop-2-enoyloxy)pentoxy]phenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 118286214
2-(heptadecylcarbamoyloxy)ethyl 2-methylprop-2-enoate
CID 171651386
2-(6-aminohexylcarbamoyloxy)ethyl 2-methylprop-2-enoate
CID 88900855
[3-[4-(dibromomethyl)phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 70468740
4-hydroxybutyl 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) prop-2-enoate
CID 160827387
11-[[(2S)-4-methyl-2-[3-[4-(2-methylprop-2-enoyloxy)phenyl]propanoylamino]pentanoyl]amino]undecyl 2-methylprop-2-enoate
CID 132991228
ethane;2-[2-(4-methylphenoxy)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 156747138
5-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 102431261

Frequently Asked Questions

What is the IUPAC name of 5-[[2-hydroxy-3-[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]propoxy]carbonylamino]pentyl 2-methylprop-2-enoate?
The IUPAC name of 5-[[2-hydroxy-3-[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]propoxy]carbonylamino]pentyl 2-methylprop-2-enoate (CID 118331489) is 5-[[2-hydroxy-3-[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]propoxy]carbonylamino]pentyl 2-methylprop-2-enoate.
What is the SMILES notation for 5-[[2-hydroxy-3-[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]propoxy]carbonylamino]pentyl 2-methylprop-2-enoate?
The canonical SMILES for 5-[[2-hydroxy-3-[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]propoxy]carbonylamino]pentyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCNC(=O)OCC(O)COc1ccc(CCOC(=O)C(=C)C)cc1.
What is the InChIKey of 5-[[2-hydroxy-3-[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]propoxy]carbonylamino]pentyl 2-methylprop-2-enoate?
The InChIKey is HNSPVUNUNKZVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO8/c1-18(2)23(28)31-14-7-5-6-13-26-25(30)34-17-21(27)16-33-22-10-8-20(9-11-22)12-15-32-24(29)19(3)4/h8-11,21,27H,1,3,5-7,12-17H2,2,4H3,(H,26,30).
What are the key properties of 5-[[2-hydroxy-3-[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]propoxy]carbonylamino]pentyl 2-methylprop-2-enoate?
5-[[2-hydroxy-3-[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]propoxy]carbonylamino]pentyl 2-methylprop-2-enoate has a molecular weight of 477.55 g/mol, XLogP of 3.10, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-hydroxy-3-[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]propoxy]carbonylamino]pentyl 2-methylprop-2-enoate is sourced from PubChem (CID 118331489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).