2-[[3-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate

C22H28N2O8 — CID 59017571

IUPAC2-[[3-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)NCc1cccc(CNC(=O)OCCOC(=O)C(=C)C)c1
InChIInChI=1S/C22H28N2O8/c1-15(2)19(25)29-8-10-31-21(27)23-13-17-6-5-7-18(12-17)14-24-22(28)32-11-9-30-20(26)16(3)4/h5-7,12H,1,3,8-11,13-14H2,2,4H3,(H,23,27)(H,24,28)
InChIKeyWGNXXTLAKMUAPG-UHFFFAOYSA-N
MW448.47 g/mol
LogP2.38
Rot. Bonds12

About 2-[[3-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate

2-[[3-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate (PubChem CID 59017571) has the molecular formula C22H28N2O8 and a molecular weight of 448.47 g/mol. Its IUPAC name is 2-[[3-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[3-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate
PubChem CID59017571
Molecular FormulaC22H28N2O8
Molecular Weight448.47 g/mol
Exact Mass448.18
IUPAC Name2-[[3-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)NCc1cccc(CNC(=O)OCCOC(=O)C(=C)C)c1
InChIInChI=1S/C22H28N2O8/c1-15(2)19(25)29-8-10-31-21(27)23-13-17-6-5-7-18(12-17)14-24-22(28)32-11-9-30-20(26)16(3)4/h5-7,12H,1,3,8-11,13-14H2,2,4H3,(H,23,27)(H,24,28)
InChIKeyWGNXXTLAKMUAPG-UHFFFAOYSA-N
XLogP2.38
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 52.38
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[3-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate (CID 59017571) is 2-[[3-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[3-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[3-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC(=O)NCc1cccc(CNC(=O)OCCOC(=O)C(=C)C)c1.
What is the InChIKey of 2-[[3-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate?
The InChIKey is WGNXXTLAKMUAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O8/c1-15(2)19(25)29-8-10-31-21(27)23-13-17-6-5-7-18(12-17)14-24-22(28)32-11-9-30-20(26)16(3)4/h5-7,12H,1,3,8-11,13-14H2,2,4H3,(H,23,27)(H,24,28).
What are the key properties of 2-[[3-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate?
2-[[3-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate has a molecular weight of 448.47 g/mol, XLogP of 2.38, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 59017571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).