2-[[3-[(1-prop-2-enoyloxypropan-2-yloxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]propyl prop-2-enoate

C22H28N2O8 — CID 122597557

IUPAC2-[[3-[(1-prop-2-enoyloxypropan-2-yloxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]propyl prop-2-enoate
SMILESC=CC(=O)OCC(C)OC(=O)NCc1cccc(CNC(=O)OC(C)COC(=O)C=C)c1
InChIInChI=1S/C22H28N2O8/c1-5-19(25)29-13-15(3)31-21(27)23-11-17-8-7-9-18(10-17)12-24-22(28)32-16(4)14-30-20(26)6-2/h5-10,15-16H,1-2,11-14H2,3-4H3,(H,23,27)(H,24,28)
InChIKeyJEAQCOISFHXKAS-UHFFFAOYSA-N
MW448.47 g/mol
LogP2.37
Rot. Bonds12

About 2-[[3-[(1-prop-2-enoyloxypropan-2-yloxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]propyl prop-2-enoate

2-[[3-[(1-prop-2-enoyloxypropan-2-yloxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]propyl prop-2-enoate (PubChem CID 122597557) has the molecular formula C22H28N2O8 and a molecular weight of 448.47 g/mol. Its IUPAC name is 2-[[3-[(1-prop-2-enoyloxypropan-2-yloxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]propyl prop-2-enoate.

Molecular Properties

Compound Name2-[[3-[(1-prop-2-enoyloxypropan-2-yloxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]propyl prop-2-enoate
PubChem CID122597557
Molecular FormulaC22H28N2O8
Molecular Weight448.47 g/mol
Exact Mass448.18
IUPAC Name2-[[3-[(1-prop-2-enoyloxypropan-2-yloxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]propyl prop-2-enoate
SMILESC=CC(=O)OCC(C)OC(=O)NCc1cccc(CNC(=O)OC(C)COC(=O)C=C)c1
InChIInChI=1S/C22H28N2O8/c1-5-19(25)29-13-15(3)31-21(27)23-11-17-8-7-9-18(10-17)12-24-22(28)32-16(4)14-30-20(26)6-2/h5-10,15-16H,1-2,11-14H2,3-4H3,(H,23,27)(H,24,28)
InChIKeyJEAQCOISFHXKAS-UHFFFAOYSA-N
XLogP2.37
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 ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[3-[(1-prop-2-enoyloxypropan-2-yloxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]propyl prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(1-prop-2-enoyloxypropan-2-yloxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]propyl prop-2-enoate?
The IUPAC name of 2-[[3-[(1-prop-2-enoyloxypropan-2-yloxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]propyl prop-2-enoate (CID 122597557) is 2-[[3-[(1-prop-2-enoyloxypropan-2-yloxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]propyl prop-2-enoate.
What is the SMILES notation for 2-[[3-[(1-prop-2-enoyloxypropan-2-yloxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]propyl prop-2-enoate?
The canonical SMILES for 2-[[3-[(1-prop-2-enoyloxypropan-2-yloxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]propyl prop-2-enoate is C=CC(=O)OCC(C)OC(=O)NCc1cccc(CNC(=O)OC(C)COC(=O)C=C)c1.
What is the InChIKey of 2-[[3-[(1-prop-2-enoyloxypropan-2-yloxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]propyl prop-2-enoate?
The InChIKey is JEAQCOISFHXKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O8/c1-5-19(25)29-13-15(3)31-21(27)23-11-17-8-7-9-18(10-17)12-24-22(28)32-16(4)14-30-20(26)6-2/h5-10,15-16H,1-2,11-14H2,3-4H3,(H,23,27)(H,24,28).
What are the key properties of 2-[[3-[(1-prop-2-enoyloxypropan-2-yloxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]propyl prop-2-enoate?
2-[[3-[(1-prop-2-enoyloxypropan-2-yloxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]propyl prop-2-enoate has a molecular weight of 448.47 g/mol, XLogP of 2.37, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(1-prop-2-enoyloxypropan-2-yloxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]propyl prop-2-enoate is sourced from PubChem (CID 122597557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).