[3-phenoxy-2-[[3-[[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl] prop-2-enoate

C34H36N2O10 — CID 89212097

IUPAC[3-phenoxy-2-[[3-[[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl] prop-2-enoate
SMILESC=CC(=O)OCC(COc1ccccc1)OC(=O)NCc1cccc(CNC(=O)OC(COC(=O)C=C)COc2ccccc2)c1
InChIInChI=1S/C34H36N2O10/c1-3-31(37)43-23-29(21-41-27-14-7-5-8-15-27)45-33(39)35-19-25-12-11-13-26(18-25)20-36-34(40)46-30(24-44-32(38)4-2)22-42-28-16-9-6-10-17-28/h3-18,29-30H,1-2,19-24H2,(H,35,39)(H,36,40)
InChIKeyFZORZFBCFMMTER-UHFFFAOYSA-N
MW632.67 g/mol
LogP4.49
Rot. Bonds18

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

[3-phenoxy-2-[[3-[[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl] prop-2-enoate (PubChem CID 89212097) has the molecular formula C34H36N2O10 and a molecular weight of 632.67 g/mol. Its IUPAC name is [3-phenoxy-2-[[3-[[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl] prop-2-enoate.

Molecular Properties

Compound Name[3-phenoxy-2-[[3-[[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl] prop-2-enoate
PubChem CID89212097
Molecular FormulaC34H36N2O10
Molecular Weight632.67 g/mol
Exact Mass632.24
IUPAC Name[3-phenoxy-2-[[3-[[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl] prop-2-enoate
SMILESC=CC(=O)OCC(COc1ccccc1)OC(=O)NCc1cccc(CNC(=O)OC(COC(=O)C=C)COc2ccccc2)c1
InChIInChI=1S/C34H36N2O10/c1-3-31(37)43-23-29(21-41-27-14-7-5-8-15-27)45-33(39)35-19-25-12-11-13-26(18-25)20-36-34(40)46-30(24-44-32(38)4-2)22-42-28-16-9-6-10-17-28/h3-18,29-30H,1-2,19-24H2,(H,35,39)(H,36,40)
InChIKeyFZORZFBCFMMTER-UHFFFAOYSA-N
XLogP4.49
TPSA147.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.67
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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Related Compounds

[3-acetyloxy-2-[[3-[[(1-acetyloxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate
CID 139530551
[2-[2-[4-methyl-3-[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]phenyl]acetyl]oxy-3-phenoxypropyl] prop-2-enoate
CID 157402057
(2-amino-3-phenoxypropyl) prop-2-enoate
CID 69463364
[2-[[3-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] 2-methylprop-2-enoate
CID 89212498
6-[[3-[(6-prop-2-enoyloxyhexoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]hexyl prop-2-enoate
CID 54000261
4-[2,3-di(prop-2-enoyloxy)propoxy]benzoic acid
CID 122419882
[3-prop-2-enoyloxy-2-[[3-[[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]methyl]phenyl]methylcarbamoyloxymethyl]-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 134452923
[2-[[3-(aminomethyl)phenyl]methylamino]oxy-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 122597612
1-(3-acetamidophenoxy)butan-2-yl N-benzylcarbamate
CID 10926375
[1-(3-phenylphenoxy)-3-[3-[3-(3-phenylphenoxy)-2-prop-2-enoyloxypropoxy]phenoxy]propan-2-yl] prop-2-enoate
CID 23111038
2-[[3-[[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate;[3-phenoxy-2-[[3-[[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]propyl] prop-2-enoate;bis(2-[[3-[[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylcarbamoyloxy]ethyl prop-2-enoate);2-[[3-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]cyclohexyl]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate;2-[[3-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]cyclohexyl]methylcarbamoyloxy]ethyl prop-2-enoate
CID 157166319
[3-[4-[4-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl]sulfanylphenyl]sulfanylphenoxy]-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 59739137

Frequently Asked Questions

What is the IUPAC name of [3-phenoxy-2-[[3-[[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl] prop-2-enoate?
The IUPAC name of [3-phenoxy-2-[[3-[[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl] prop-2-enoate (CID 89212097) is [3-phenoxy-2-[[3-[[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl] prop-2-enoate.
What is the SMILES notation for [3-phenoxy-2-[[3-[[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl] prop-2-enoate?
The canonical SMILES for [3-phenoxy-2-[[3-[[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl] prop-2-enoate is C=CC(=O)OCC(COc1ccccc1)OC(=O)NCc1cccc(CNC(=O)OC(COC(=O)C=C)COc2ccccc2)c1.
What is the InChIKey of [3-phenoxy-2-[[3-[[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl] prop-2-enoate?
The InChIKey is FZORZFBCFMMTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O10/c1-3-31(37)43-23-29(21-41-27-14-7-5-8-15-27)45-33(39)35-19-25-12-11-13-26(18-25)20-36-34(40)46-30(24-44-32(38)4-2)22-42-28-16-9-6-10-17-28/h3-18,29-30H,1-2,19-24H2,(H,35,39)(H,36,40).
What are the key properties of [3-phenoxy-2-[[3-[[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl] prop-2-enoate?
[3-phenoxy-2-[[3-[[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl] prop-2-enoate has a molecular weight of 632.67 g/mol, XLogP of 4.49, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-phenoxy-2-[[3-[[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl] prop-2-enoate is sourced from PubChem (CID 89212097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).