[2-hydroxy-3-[3-[4-(methylamino)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate

C17H23NO5 — CID 118031046

IUPAC[2-hydroxy-3-[3-[4-(methylamino)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COC(=O)CCc1ccc(NC)cc1
InChIInChI=1S/C17H23NO5/c1-12(2)17(21)23-11-15(19)10-22-16(20)9-6-13-4-7-14(18-3)8-5-13/h4-5,7-8,15,18-19H,1,6,9-11H2,2-3H3
InChIKeyMFDMVSQBLUUCCP-UHFFFAOYSA-N
MW321.37 g/mol
LogP1.68
Rot. Bonds9

About [2-hydroxy-3-[3-[4-(methylamino)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate

[2-hydroxy-3-[3-[4-(methylamino)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate (PubChem CID 118031046) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is [2-hydroxy-3-[3-[4-(methylamino)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-hydroxy-3-[3-[4-(methylamino)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate
PubChem CID118031046
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name[2-hydroxy-3-[3-[4-(methylamino)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COC(=O)CCc1ccc(NC)cc1
InChIInChI=1S/C17H23NO5/c1-12(2)17(21)23-11-15(19)10-22-16(20)9-6-13-4-7-14(18-3)8-5-13/h4-5,7-8,15,18-19H,1,6,9-11H2,2-3H3
InChIKeyMFDMVSQBLUUCCP-UHFFFAOYSA-N
XLogP1.68
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-hydroxy-3-[3-(4-propan-2-yloxyphenyl)propanoyloxy]propyl] 2-methylprop-2-enoate
CID 118029470
4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate
CID 89001607
amino 3-[4-(methylamino)phenyl]propanoate
CID 118518971
bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (E)-hex-3-enedioate
CID 20697152
(2-hydroxy-3-propanoyloxypropyl) 2-methylprop-2-enoate
CID 20746567
1-O-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanedioate
CID 170691807
[3-(4-hexylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 139601199
(2-hydroxy-3-methoxycarbonyloxypropyl) 2-methylprop-2-enoate
CID 139917348
1,5-bis[4-(methylamino)phenyl]pentan-3-one
CID 175944254
[4-(4-benzylphenyl)-2-hydroxybutyl] 2-methylprop-2-enoate;1-(4-benzylphenyl)-3-methylbut-3-en-2-one
CID 159509020
[2-hydroxy-3-[3-[4-hydroxy-3-methyl-5-(5-methylbenzotriazol-2-yl)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate
CID 18716479
(2-hydroxy-3-methoxypropyl) 2-methylprop-2-enoate
CID 15315335

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[3-[4-(methylamino)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate?
The IUPAC name of [2-hydroxy-3-[3-[4-(methylamino)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate (CID 118031046) is [2-hydroxy-3-[3-[4-(methylamino)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-hydroxy-3-[3-[4-(methylamino)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-hydroxy-3-[3-[4-(methylamino)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)COC(=O)CCc1ccc(NC)cc1.
What is the InChIKey of [2-hydroxy-3-[3-[4-(methylamino)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate?
The InChIKey is MFDMVSQBLUUCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-12(2)17(21)23-11-15(19)10-22-16(20)9-6-13-4-7-14(18-3)8-5-13/h4-5,7-8,15,18-19H,1,6,9-11H2,2-3H3.
What are the key properties of [2-hydroxy-3-[3-[4-(methylamino)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate?
[2-hydroxy-3-[3-[4-(methylamino)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate has a molecular weight of 321.37 g/mol, XLogP of 1.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[3-[4-(methylamino)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 118031046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).