[2-[[2-(4-aminophenyl)-2-oxoethoxy]methyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate

C25H31NO8 — CID 154423035

IUPAC[2-[[2-(4-aminophenyl)-2-oxoethoxy]methyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COCC(=O)c1ccc(N)cc1)(COC(=O)C(=C)C)COC(=O)C(=C)C
InChIInChI=1S/C25H31NO8/c1-16(2)22(28)32-13-25(14-33-23(29)17(3)4,15-34-24(30)18(5)6)12-31-11-21(27)19-7-9-20(26)10-8-19/h7-10H,1,3,5,11-15,26H2,2,4,6H3
InChIKeyFXEFXUGAAIQXLZ-UHFFFAOYSA-N
MW473.52 g/mol
LogP2.81
Rot. Bonds14

About [2-[[2-(4-aminophenyl)-2-oxoethoxy]methyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate

[2-[[2-(4-aminophenyl)-2-oxoethoxy]methyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate (PubChem CID 154423035) has the molecular formula C25H31NO8 and a molecular weight of 473.52 g/mol. Its IUPAC name is [2-[[2-(4-aminophenyl)-2-oxoethoxy]methyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[[2-(4-aminophenyl)-2-oxoethoxy]methyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate
PubChem CID154423035
Molecular FormulaC25H31NO8
Molecular Weight473.52 g/mol
Exact Mass473.20
IUPAC Name[2-[[2-(4-aminophenyl)-2-oxoethoxy]methyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COCC(=O)c1ccc(N)cc1)(COC(=O)C(=C)C)COC(=O)C(=C)C
InChIInChI=1S/C25H31NO8/c1-16(2)22(28)32-13-25(14-33-23(29)17(3)4,15-34-24(30)18(5)6)12-31-11-21(27)19-7-9-20(26)10-8-19/h7-10H,1,3,5,11-15,26H2,2,4,6H3
InChIKeyFXEFXUGAAIQXLZ-UHFFFAOYSA-N
XLogP2.81
TPSA131.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-aminobenzoyl)amino]ethyl 2-methylprop-2-enoate
CID 118056637
1-(4-aminophenyl)propan-1-one
CID 6270
[2-hydroxy-3-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethoxy]propyl] 2-methylprop-2-enoate
CID 177277255
4-O-[2-[(4-methoxy-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)-2-[[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]methyl]propyl] 1-O-methyl butanedioate
CID 59248502
[2-(2,3-dihydroxypropoxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate
CID 87773582
2-[(4-aminobenzoyl)-methylamino]ethyl 2-methylprop-2-enoate
CID 142015863
[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate;[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate
CID 70129293
2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate;prop-1-en-2-ylbenzene
CID 67914765
(2-hydroxy-2-phenylpropyl) 2-methylprop-2-enoate
CID 122518351
benzoic acid;2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate
CID 67276535
benzyl 2-methylprop-2-enoate;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate
CID 158265907
2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 174897902

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-aminophenyl)-2-oxoethoxy]methyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[[2-(4-aminophenyl)-2-oxoethoxy]methyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate (CID 154423035) is [2-[[2-(4-aminophenyl)-2-oxoethoxy]methyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[[2-(4-aminophenyl)-2-oxoethoxy]methyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[[2-(4-aminophenyl)-2-oxoethoxy]methyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(COCC(=O)c1ccc(N)cc1)(COC(=O)C(=C)C)COC(=O)C(=C)C.
What is the InChIKey of [2-[[2-(4-aminophenyl)-2-oxoethoxy]methyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate?
The InChIKey is FXEFXUGAAIQXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO8/c1-16(2)22(28)32-13-25(14-33-23(29)17(3)4,15-34-24(30)18(5)6)12-31-11-21(27)19-7-9-20(26)10-8-19/h7-10H,1,3,5,11-15,26H2,2,4,6H3.
What are the key properties of [2-[[2-(4-aminophenyl)-2-oxoethoxy]methyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate?
[2-[[2-(4-aminophenyl)-2-oxoethoxy]methyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate has a molecular weight of 473.52 g/mol, XLogP of 2.81, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-aminophenyl)-2-oxoethoxy]methyl]-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 154423035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).