[3-(3-imidazol-1-ylpropanoyloxy)-2-[[4-[[1-(3-imidazol-1-ylpropanoyloxy)-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]oxycarbonyloxymethyl]phenyl]methoxycarbonyloxy]propyl] 2-methylprop-2-enoate

C37H44N4O13 — CID 158945334

IUPAC[3-(3-imidazol-1-ylpropanoyloxy)-2-[[4-[[1-(3-imidazol-1-ylpropanoyloxy)-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]oxycarbonyloxymethyl]phenyl]methoxycarbonyloxy]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=C)OCC(COC(=O)CCn1ccnc1)OC(=O)OCc1ccc(COC(=O)OC(COC(=O)CCn2ccnc2)COC(=O)C(=C)C)cc1
InChIInChI=1S/C37H44N4O13/c1-26(2)28(5)47-20-31(21-48-33(42)10-14-40-16-12-38-24-40)53-36(45)51-18-29-6-8-30(9-7-29)19-52-37(46)54-32(23-50-35(44)27(3)4)22-49-34(43)11-15-41-17-13-39-25-41/h6-9,12-13,16-17,24-25,31-32H,1,3,5,10-11,14-15,18-23H2,2,4H3
InChIKeyJKTFZDPFRUDUHT-UHFFFAOYSA-N
MW752.77 g/mol
LogP4.62
Rot. Bonds23

About [3-(3-imidazol-1-ylpropanoyloxy)-2-[[4-[[1-(3-imidazol-1-ylpropanoyloxy)-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]oxycarbonyloxymethyl]phenyl]methoxycarbonyloxy]propyl] 2-methylprop-2-enoate

[3-(3-imidazol-1-ylpropanoyloxy)-2-[[4-[[1-(3-imidazol-1-ylpropanoyloxy)-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]oxycarbonyloxymethyl]phenyl]methoxycarbonyloxy]propyl] 2-methylprop-2-enoate (PubChem CID 158945334) has the molecular formula C37H44N4O13 and a molecular weight of 752.77 g/mol. Its IUPAC name is [3-(3-imidazol-1-ylpropanoyloxy)-2-[[4-[[1-(3-imidazol-1-ylpropanoyloxy)-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]oxycarbonyloxymethyl]phenyl]methoxycarbonyloxy]propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-(3-imidazol-1-ylpropanoyloxy)-2-[[4-[[1-(3-imidazol-1-ylpropanoyloxy)-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]oxycarbonyloxymethyl]phenyl]methoxycarbonyloxy]propyl] 2-methylprop-2-enoate
PubChem CID158945334
Molecular FormulaC37H44N4O13
Molecular Weight752.77 g/mol
Exact Mass752.29
IUPAC Name[3-(3-imidazol-1-ylpropanoyloxy)-2-[[4-[[1-(3-imidazol-1-ylpropanoyloxy)-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]oxycarbonyloxymethyl]phenyl]methoxycarbonyloxy]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=C)OCC(COC(=O)CCn1ccnc1)OC(=O)OCc1ccc(COC(=O)OC(COC(=O)CCn2ccnc2)COC(=O)C(=C)C)cc1
InChIInChI=1S/C37H44N4O13/c1-26(2)28(5)47-20-31(21-48-33(42)10-14-40-16-12-38-24-40)53-36(45)51-18-29-6-8-30(9-7-29)19-52-37(46)54-32(23-50-35(44)27(3)4)22-49-34(43)11-15-41-17-13-39-25-41/h6-9,12-13,16-17,24-25,31-32H,1,3,5,10-11,14-15,18-23H2,2,4H3
InChIKeyJKTFZDPFRUDUHT-UHFFFAOYSA-N
XLogP4.62
TPSA194.83 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.77
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [3-(3-imidazol-1-ylpropanoyloxy)-2-[[4-[[1-(3-imidazol-1-ylpropanoyloxy)-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]oxycarbonyloxymethyl]phenyl]methoxycarbonyloxy]propyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

2-[[1-(3-imidazol-1-ylpropanoyloxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 89309990
benzyl 3-imidazol-1-ylpropanoate
CID 4800438
2-ethylhexyl 3-imidazol-1-ylpropanoate
CID 58526064
2-[1-(2-methylprop-2-enoyloxy)-3-[3-(3-nonyl-2H-imidazol-1-yl)propanoyloxy]propan-2-yl]oxycarbonyloxyethyl 2-methylprop-2-enoate
CID 89310018
(2-amino-3-imidazol-1-yl-3-oxopropyl) 2-methylprop-2-enoate
CID 67459415
[4-(imidazol-1-ylmethyl)phenyl]methyl hydrogen carbonate
CID 137392132
4-[1-[(4-ethenylphenyl)methoxy]-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-4-oxobutanoic acid
CID 132609094
[2-hydroxy-3-[3-[4-(methylamino)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate
CID 118031046
benzyl 2-amino-5-imidazol-1-ylpentanoate
CID 57035168
2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]prop-2-enoic acid
CID 54328343
2-ethylhexyl 3-imidazol-1-ylpropanoate;2-ethylhexyl prop-2-enoate;1H-imidazole
CID 158433700
[(2R)-3-[(2R)-2-amino-3-(3-imidazol-1-ylpropylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
CID 53475881

Frequently Asked Questions

What is the IUPAC name of [3-(3-imidazol-1-ylpropanoyloxy)-2-[[4-[[1-(3-imidazol-1-ylpropanoyloxy)-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]oxycarbonyloxymethyl]phenyl]methoxycarbonyloxy]propyl] 2-methylprop-2-enoate?
The IUPAC name of [3-(3-imidazol-1-ylpropanoyloxy)-2-[[4-[[1-(3-imidazol-1-ylpropanoyloxy)-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]oxycarbonyloxymethyl]phenyl]methoxycarbonyloxy]propyl] 2-methylprop-2-enoate (CID 158945334) is [3-(3-imidazol-1-ylpropanoyloxy)-2-[[4-[[1-(3-imidazol-1-ylpropanoyloxy)-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]oxycarbonyloxymethyl]phenyl]methoxycarbonyloxy]propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-(3-imidazol-1-ylpropanoyloxy)-2-[[4-[[1-(3-imidazol-1-ylpropanoyloxy)-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]oxycarbonyloxymethyl]phenyl]methoxycarbonyloxy]propyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-(3-imidazol-1-ylpropanoyloxy)-2-[[4-[[1-(3-imidazol-1-ylpropanoyloxy)-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]oxycarbonyloxymethyl]phenyl]methoxycarbonyloxy]propyl] 2-methylprop-2-enoate is C=C(C)C(=C)OCC(COC(=O)CCn1ccnc1)OC(=O)OCc1ccc(COC(=O)OC(COC(=O)CCn2ccnc2)COC(=O)C(=C)C)cc1.
What is the InChIKey of [3-(3-imidazol-1-ylpropanoyloxy)-2-[[4-[[1-(3-imidazol-1-ylpropanoyloxy)-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]oxycarbonyloxymethyl]phenyl]methoxycarbonyloxy]propyl] 2-methylprop-2-enoate?
The InChIKey is JKTFZDPFRUDUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N4O13/c1-26(2)28(5)47-20-31(21-48-33(42)10-14-40-16-12-38-24-40)53-36(45)51-18-29-6-8-30(9-7-29)19-52-37(46)54-32(23-50-35(44)27(3)4)22-49-34(43)11-15-41-17-13-39-25-41/h6-9,12-13,16-17,24-25,31-32H,1,3,5,10-11,14-15,18-23H2,2,4H3.
What are the key properties of [3-(3-imidazol-1-ylpropanoyloxy)-2-[[4-[[1-(3-imidazol-1-ylpropanoyloxy)-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]oxycarbonyloxymethyl]phenyl]methoxycarbonyloxy]propyl] 2-methylprop-2-enoate?
[3-(3-imidazol-1-ylpropanoyloxy)-2-[[4-[[1-(3-imidazol-1-ylpropanoyloxy)-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]oxycarbonyloxymethyl]phenyl]methoxycarbonyloxy]propyl] 2-methylprop-2-enoate has a molecular weight of 752.77 g/mol, XLogP of 4.62, 23 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-imidazol-1-ylpropanoyloxy)-2-[[4-[[1-(3-imidazol-1-ylpropanoyloxy)-3-(3-methylbuta-1,3-dien-2-yloxy)propan-2-yl]oxycarbonyloxymethyl]phenyl]methoxycarbonyloxy]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 158945334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).