5-O-(2-methoxy-3-phenoxypropyl) 1-O-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropyl] 2,2-dimethyl-4-methylidenepentanedioate

C34H43NO11 — CID 139317328

IUPAC5-O-(2-methoxy-3-phenoxypropyl) 1-O-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropyl] 2,2-dimethyl-4-methylidenepentanedioate
SMILESC=C(C)C(=O)OCCNC(=O)OC(COC(=O)C(C)(C)CC(=C)C(=O)OCC(COc1ccccc1)OC)COc1ccccc1
InChIInChI=1S/C34H43NO11/c1-24(2)30(36)41-18-17-35-33(39)46-29(22-43-27-15-11-8-12-16-27)23-45-32(38)34(4,5)19-25(3)31(37)44-21-28(40-6)20-42-26-13-9-7-10-14-26/h7-16,28-29H,1,3,17-23H2,2,4-6H3,(H,35,39)
InChIKeyUNYQFLXEBPVAIT-UHFFFAOYSA-N
MW641.71 g/mol
LogP4.43
Rot. Bonds20

About 5-O-(2-methoxy-3-phenoxypropyl) 1-O-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropyl] 2,2-dimethyl-4-methylidenepentanedioate

5-O-(2-methoxy-3-phenoxypropyl) 1-O-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropyl] 2,2-dimethyl-4-methylidenepentanedioate (PubChem CID 139317328) has the molecular formula C34H43NO11 and a molecular weight of 641.71 g/mol. Its IUPAC name is 5-O-(2-methoxy-3-phenoxypropyl) 1-O-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropyl] 2,2-dimethyl-4-methylidenepentanedioate.

Molecular Properties

Compound Name5-O-(2-methoxy-3-phenoxypropyl) 1-O-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropyl] 2,2-dimethyl-4-methylidenepentanedioate
PubChem CID139317328
Molecular FormulaC34H43NO11
Molecular Weight641.71 g/mol
Exact Mass641.28
IUPAC Name5-O-(2-methoxy-3-phenoxypropyl) 1-O-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropyl] 2,2-dimethyl-4-methylidenepentanedioate
SMILESC=C(C)C(=O)OCCNC(=O)OC(COC(=O)C(C)(C)CC(=C)C(=O)OCC(COc1ccccc1)OC)COc1ccccc1
InChIInChI=1S/C34H43NO11/c1-24(2)30(36)41-18-17-35-33(39)46-29(22-43-27-15-11-8-12-16-27)23-45-32(38)34(4,5)19-25(3)31(37)44-21-28(40-6)20-42-26-13-9-7-10-14-26/h7-16,28-29H,1,3,17-23H2,2,4-6H3,(H,35,39)
InChIKeyUNYQFLXEBPVAIT-UHFFFAOYSA-N
XLogP4.43
TPSA144.92 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.71
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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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Related Compounds

5-O-[2-(1-hydroxy-2-methylprop-2-enoxy)-3-phenoxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)-3-phenoxypropyl] 2,2-dimethyl-4-methylidenepentanedioate
CID 155108037
2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropoxy]benzoate
CID 118331643
3-[[3-[2-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxy]-3-phenoxypropoxy]phenyl]methoxycarbonylamino]propyl 2-methylprop-2-enoate
CID 118331563
[2-[[4-methyl-3-[[1-(2-methylprop-2-enoyloxy)-3-phenoxypropan-2-yl]oxycarbonylamino]phenyl]carbamoyloxy]-3-phenoxypropyl] 2-methylprop-2-enoate
CID 89215935
2-[[3-(ethoxymethyl)-2-methyl-4-phenoxybutan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 123694545
[2-methoxy-3-(4-methylphenoxy)propyl] 2-methylprop-2-enoate
CID 59609170
5-[1-[5-[2-(4-carboxybutanoyloxy)-3-(2-methylprop-2-enoyloxy)propoxy]-4,4-dimethyl-2-methylidene-5-oxopentanoyl]oxy-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-5-oxopentanoic acid
CID 90296522
[1-[3-[3-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]propoxy]phenoxy]-3-phenoxypropan-2-yl] 4-(2-methylprop-2-enoyloxy)butanoate
CID 157171228
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
2-[[1-(4-chlorophenyl)sulfanyl-3-(4-ethylphenoxy)propan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 155718950
(1-hydroxy-3-phenoxypropan-2-yl) 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) 2-methylprop-2-enoate
CID 160914554
[3-[4-[2-[4-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 59069632

Frequently Asked Questions

What is the IUPAC name of 5-O-(2-methoxy-3-phenoxypropyl) 1-O-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropyl] 2,2-dimethyl-4-methylidenepentanedioate?
The IUPAC name of 5-O-(2-methoxy-3-phenoxypropyl) 1-O-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropyl] 2,2-dimethyl-4-methylidenepentanedioate (CID 139317328) is 5-O-(2-methoxy-3-phenoxypropyl) 1-O-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropyl] 2,2-dimethyl-4-methylidenepentanedioate.
What is the SMILES notation for 5-O-(2-methoxy-3-phenoxypropyl) 1-O-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropyl] 2,2-dimethyl-4-methylidenepentanedioate?
The canonical SMILES for 5-O-(2-methoxy-3-phenoxypropyl) 1-O-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropyl] 2,2-dimethyl-4-methylidenepentanedioate is C=C(C)C(=O)OCCNC(=O)OC(COC(=O)C(C)(C)CC(=C)C(=O)OCC(COc1ccccc1)OC)COc1ccccc1.
What is the InChIKey of 5-O-(2-methoxy-3-phenoxypropyl) 1-O-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropyl] 2,2-dimethyl-4-methylidenepentanedioate?
The InChIKey is UNYQFLXEBPVAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43NO11/c1-24(2)30(36)41-18-17-35-33(39)46-29(22-43-27-15-11-8-12-16-27)23-45-32(38)34(4,5)19-25(3)31(37)44-21-28(40-6)20-42-26-13-9-7-10-14-26/h7-16,28-29H,1,3,17-23H2,2,4-6H3,(H,35,39).
What are the key properties of 5-O-(2-methoxy-3-phenoxypropyl) 1-O-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropyl] 2,2-dimethyl-4-methylidenepentanedioate?
5-O-(2-methoxy-3-phenoxypropyl) 1-O-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropyl] 2,2-dimethyl-4-methylidenepentanedioate has a molecular weight of 641.71 g/mol, XLogP of 4.43, 20 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-methoxy-3-phenoxypropyl) 1-O-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropyl] 2,2-dimethyl-4-methylidenepentanedioate is sourced from PubChem (CID 139317328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).