[2-[[3-[(ethoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate

C22H28N2O8 — CID 58761474

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

About [2-[[3-[(ethoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate

[2-[[3-[(ethoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate (PubChem CID 58761474) has the molecular formula C22H28N2O8 and a molecular weight of 448.47 g/mol. Its IUPAC name is [2-[[3-[(ethoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[[3-[(ethoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate
PubChem CID58761474
Molecular FormulaC22H28N2O8
Molecular Weight448.47 g/mol
Exact Mass448.18
IUPAC Name[2-[[3-[(ethoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate
SMILESC=CC(=O)OCC(COC(=O)C(=C)C)OC(=O)NCc1cccc(CNC(=O)OCC)c1
InChIInChI=1S/C22H28N2O8/c1-5-19(25)30-13-18(14-31-20(26)15(3)4)32-22(28)24-12-17-9-7-8-16(10-17)11-23-21(27)29-6-2/h5,7-10,18H,1,3,6,11-14H2,2,4H3,(H,23,27)(H,24,28)
InChIKeyXZSJHOXGYCCQRN-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-[(ethoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[[3-[(ethoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate (CID 58761474) is [2-[[3-[(ethoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[[3-[(ethoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[[3-[(ethoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate is C=CC(=O)OCC(COC(=O)C(=C)C)OC(=O)NCc1cccc(CNC(=O)OCC)c1.
What is the InChIKey of [2-[[3-[(ethoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate?
The InChIKey is XZSJHOXGYCCQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O8/c1-5-19(25)30-13-18(14-31-20(26)15(3)4)32-22(28)24-12-17-9-7-8-16(10-17)11-23-21(27)29-6-2/h5,7-10,18H,1,3,6,11-14H2,2,4H3,(H,23,27)(H,24,28).
What are the key properties of [2-[[3-[(ethoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate?
[2-[[3-[(ethoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]-3-prop-2-enoyloxypropyl] 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-[(ethoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 58761474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).