5-[4-[4-[6-[3-[ethyl(2-hydroxyethyl)amino]propanoyloxy]hexoxy]benzoyl]phenoxy]pentyl 2-methylprop-2-enoate

C35H49NO8 — CID 134197930

IUPAC5-[4-[4-[6-[3-[ethyl(2-hydroxyethyl)amino]propanoyloxy]hexoxy]benzoyl]phenoxy]pentyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCOc1ccc(C(=O)c2ccc(OCCCCCCOC(=O)CCN(CC)CCO)cc2)cc1
InChIInChI=1S/C35H49NO8/c1-4-36(22-23-37)21-20-33(38)43-26-9-6-5-8-24-41-31-16-12-29(13-17-31)34(39)30-14-18-32(19-15-30)42-25-10-7-11-27-44-35(40)28(2)3/h12-19,37H,2,4-11,20-27H2,1,3H3
InChIKeyLPOVZCAQYOYLDL-UHFFFAOYSA-N
MW611.78 g/mol
LogP5.77
Rot. Bonds24

About 5-[4-[4-[6-[3-[ethyl(2-hydroxyethyl)amino]propanoyloxy]hexoxy]benzoyl]phenoxy]pentyl 2-methylprop-2-enoate

5-[4-[4-[6-[3-[ethyl(2-hydroxyethyl)amino]propanoyloxy]hexoxy]benzoyl]phenoxy]pentyl 2-methylprop-2-enoate (PubChem CID 134197930) has the molecular formula C35H49NO8 and a molecular weight of 611.78 g/mol. Its IUPAC name is 5-[4-[4-[6-[3-[ethyl(2-hydroxyethyl)amino]propanoyloxy]hexoxy]benzoyl]phenoxy]pentyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name5-[4-[4-[6-[3-[ethyl(2-hydroxyethyl)amino]propanoyloxy]hexoxy]benzoyl]phenoxy]pentyl 2-methylprop-2-enoate
PubChem CID134197930
Molecular FormulaC35H49NO8
Molecular Weight611.78 g/mol
Exact Mass611.35
IUPAC Name5-[4-[4-[6-[3-[ethyl(2-hydroxyethyl)amino]propanoyloxy]hexoxy]benzoyl]phenoxy]pentyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCOc1ccc(C(=O)c2ccc(OCCCCCCOC(=O)CCN(CC)CCO)cc2)cc1
InChIInChI=1S/C35H49NO8/c1-4-36(22-23-37)21-20-33(38)43-26-9-6-5-8-24-41-31-16-12-29(13-17-31)34(39)30-14-18-32(19-15-30)42-25-10-7-11-27-44-35(40)28(2)3/h12-19,37H,2,4-11,20-27H2,1,3H3
InChIKeyLPOVZCAQYOYLDL-UHFFFAOYSA-N
XLogP5.77
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.78
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[4-[4-[6-[3-[ethyl(2-hydroxyethyl)amino]propanoyloxy]hexoxy]benzoyl]phenoxy]pentyl 2-methylprop-2-enoate with MolForge

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Related Compounds

6-(4-acetylphenoxy)hexyl 5-(2-methylprop-2-enoyloxy)pentanoate
CID 122605836
ethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid
CID 145290925
3-[ethyl(2-hydroxyethyl)amino]propyl 2-methylprop-2-enoate
CID 87217880
[4-[3-[ethyl(2-hydroxyethyl)amino]propoxy]phenyl]-phenylmethanone
CID 58184911
2-[2-[3-[3-(4-benzoylphenoxy)propyl-ethylamino]propanoyloxy]ethoxy]ethyl 3-[3-(4-benzoylphenoxy)propyl-ethylamino]propanoate
CID 58194645
8-(4-methylphenoxy)octyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 58019571
[4-[4-[8-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-hexoxybenzoate
CID 58019596
5-[4-[4-[5-(2-methylprop-2-enoyloxy)pentoxy]phenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 118286214
(4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 122403245
[4-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]phenyl] 4-butoxybenzoate
CID 101260763
6-butanoyloxyhexyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
CID 58019659
methyl 4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 58785408

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[6-[3-[ethyl(2-hydroxyethyl)amino]propanoyloxy]hexoxy]benzoyl]phenoxy]pentyl 2-methylprop-2-enoate?
The IUPAC name of 5-[4-[4-[6-[3-[ethyl(2-hydroxyethyl)amino]propanoyloxy]hexoxy]benzoyl]phenoxy]pentyl 2-methylprop-2-enoate (CID 134197930) is 5-[4-[4-[6-[3-[ethyl(2-hydroxyethyl)amino]propanoyloxy]hexoxy]benzoyl]phenoxy]pentyl 2-methylprop-2-enoate.
What is the SMILES notation for 5-[4-[4-[6-[3-[ethyl(2-hydroxyethyl)amino]propanoyloxy]hexoxy]benzoyl]phenoxy]pentyl 2-methylprop-2-enoate?
The canonical SMILES for 5-[4-[4-[6-[3-[ethyl(2-hydroxyethyl)amino]propanoyloxy]hexoxy]benzoyl]phenoxy]pentyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCOc1ccc(C(=O)c2ccc(OCCCCCCOC(=O)CCN(CC)CCO)cc2)cc1.
What is the InChIKey of 5-[4-[4-[6-[3-[ethyl(2-hydroxyethyl)amino]propanoyloxy]hexoxy]benzoyl]phenoxy]pentyl 2-methylprop-2-enoate?
The InChIKey is LPOVZCAQYOYLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49NO8/c1-4-36(22-23-37)21-20-33(38)43-26-9-6-5-8-24-41-31-16-12-29(13-17-31)34(39)30-14-18-32(19-15-30)42-25-10-7-11-27-44-35(40)28(2)3/h12-19,37H,2,4-11,20-27H2,1,3H3.
What are the key properties of 5-[4-[4-[6-[3-[ethyl(2-hydroxyethyl)amino]propanoyloxy]hexoxy]benzoyl]phenoxy]pentyl 2-methylprop-2-enoate?
5-[4-[4-[6-[3-[ethyl(2-hydroxyethyl)amino]propanoyloxy]hexoxy]benzoyl]phenoxy]pentyl 2-methylprop-2-enoate has a molecular weight of 611.78 g/mol, XLogP of 5.77, 24 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[6-[3-[ethyl(2-hydroxyethyl)amino]propanoyloxy]hexoxy]benzoyl]phenoxy]pentyl 2-methylprop-2-enoate is sourced from PubChem (CID 134197930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).