[2-[[4-methyl-3-[[1-(2-methylprop-2-enoyloxy)-3-phenoxypropan-2-yl]oxycarbonylamino]phenyl]carbamoyloxy]-3-phenoxypropyl] 2-methylprop-2-enoate

C35H38N2O10 — CID 89215935

IUPAC[2-[[4-methyl-3-[[1-(2-methylprop-2-enoyloxy)-3-phenoxypropan-2-yl]oxycarbonylamino]phenyl]carbamoyloxy]-3-phenoxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COc1ccccc1)OC(=O)Nc1ccc(C)c(NC(=O)OC(COC(=O)C(=C)C)COc2ccccc2)c1
InChIInChI=1S/C35H38N2O10/c1-23(2)32(38)44-21-29(19-42-27-12-8-6-9-13-27)46-34(40)36-26-17-16-25(5)31(18-26)37-35(41)47-30(22-45-33(39)24(3)4)20-43-28-14-10-7-11-15-28/h6-18,29-30H,1,3,19-22H2,2,4-5H3,(H,36,40)(H,37,41)
InChIKeyYKHNYIYAWPULHU-UHFFFAOYSA-N
MW646.69 g/mol
LogP6.23
Rot. Bonds16

About [2-[[4-methyl-3-[[1-(2-methylprop-2-enoyloxy)-3-phenoxypropan-2-yl]oxycarbonylamino]phenyl]carbamoyloxy]-3-phenoxypropyl] 2-methylprop-2-enoate

[2-[[4-methyl-3-[[1-(2-methylprop-2-enoyloxy)-3-phenoxypropan-2-yl]oxycarbonylamino]phenyl]carbamoyloxy]-3-phenoxypropyl] 2-methylprop-2-enoate (PubChem CID 89215935) has the molecular formula C35H38N2O10 and a molecular weight of 646.69 g/mol. Its IUPAC name is [2-[[4-methyl-3-[[1-(2-methylprop-2-enoyloxy)-3-phenoxypropan-2-yl]oxycarbonylamino]phenyl]carbamoyloxy]-3-phenoxypropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[[4-methyl-3-[[1-(2-methylprop-2-enoyloxy)-3-phenoxypropan-2-yl]oxycarbonylamino]phenyl]carbamoyloxy]-3-phenoxypropyl] 2-methylprop-2-enoate
PubChem CID89215935
Molecular FormulaC35H38N2O10
Molecular Weight646.69 g/mol
Exact Mass646.25
IUPAC Name[2-[[4-methyl-3-[[1-(2-methylprop-2-enoyloxy)-3-phenoxypropan-2-yl]oxycarbonylamino]phenyl]carbamoyloxy]-3-phenoxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COc1ccccc1)OC(=O)Nc1ccc(C)c(NC(=O)OC(COC(=O)C(=C)C)COc2ccccc2)c1
InChIInChI=1S/C35H38N2O10/c1-23(2)32(38)44-21-29(19-42-27-12-8-6-9-13-27)46-34(40)36-26-17-16-25(5)31(18-26)37-35(41)47-30(22-45-33(39)24(3)4)20-43-28-14-10-7-11-15-28/h6-18,29-30H,1,3,19-22H2,2,4-5H3,(H,36,40)(H,37,41)
InChIKeyYKHNYIYAWPULHU-UHFFFAOYSA-N
XLogP6.23
TPSA147.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.69
LogP ≤ 56.23
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

[1-(3-methylbuta-1,3-dien-2-yloxy)-3-phenoxypropan-2-yl] N-[4-[[4-[[1-(3-methylbuta-1,3-dien-2-yloxy)-3-phenoxypropan-2-yl]oxycarbonylamino]phenyl]methyl]phenyl]carbamate
CID 89215929
[2-[[3-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]-4-methylphenyl]carbamoyloxy]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate;[2-[3-[5-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]-1,3,3-trimethylcyclohexyl]propanoyloxy]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate;[3-phenoxy-2-[2-[3,3,5-trimethyl-5-[[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetyl]oxypropyl] prop-2-enoate
CID 161367544
[2-[2-[4-methyl-3-[(1-phenoxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]phenyl]acetyl]oxy-3-phenoxypropyl] prop-2-enoate
CID 157402057
[3-(1-hydroxy-2-methylprop-2-enoxy)-2-(phenylcarbamoyloxy)propyl] 2-methylprop-2-enoate
CID 89196005
[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
(1-hydroxy-3-phenoxypropan-2-yl) 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) 2-methylprop-2-enoate
CID 160914554
5-O-(2-methoxy-3-phenoxypropyl) 1-O-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropyl] 2,2-dimethyl-4-methylidenepentanedioate
CID 139317328
[3-[2-(2-methylprop-2-enoyloxy)-3-phenoxypropoxy]phenyl]methyl 2-methylprop-2-enoate
CID 118333770
(2-methyl-3-phenoxypropyl) 2-methylprop-2-enoate
CID 59969147
3-[[3-[2-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxy]-3-phenoxypropoxy]phenyl]methoxycarbonylamino]propyl 2-methylprop-2-enoate
CID 118331563
2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropoxy]benzoate
CID 118331643
ethoxybenzene;ethyl 2-methylprop-2-enoate
CID 175299667

Frequently Asked Questions

What is the IUPAC name of [2-[[4-methyl-3-[[1-(2-methylprop-2-enoyloxy)-3-phenoxypropan-2-yl]oxycarbonylamino]phenyl]carbamoyloxy]-3-phenoxypropyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[[4-methyl-3-[[1-(2-methylprop-2-enoyloxy)-3-phenoxypropan-2-yl]oxycarbonylamino]phenyl]carbamoyloxy]-3-phenoxypropyl] 2-methylprop-2-enoate (CID 89215935) is [2-[[4-methyl-3-[[1-(2-methylprop-2-enoyloxy)-3-phenoxypropan-2-yl]oxycarbonylamino]phenyl]carbamoyloxy]-3-phenoxypropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[[4-methyl-3-[[1-(2-methylprop-2-enoyloxy)-3-phenoxypropan-2-yl]oxycarbonylamino]phenyl]carbamoyloxy]-3-phenoxypropyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[[4-methyl-3-[[1-(2-methylprop-2-enoyloxy)-3-phenoxypropan-2-yl]oxycarbonylamino]phenyl]carbamoyloxy]-3-phenoxypropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(COc1ccccc1)OC(=O)Nc1ccc(C)c(NC(=O)OC(COC(=O)C(=C)C)COc2ccccc2)c1.
What is the InChIKey of [2-[[4-methyl-3-[[1-(2-methylprop-2-enoyloxy)-3-phenoxypropan-2-yl]oxycarbonylamino]phenyl]carbamoyloxy]-3-phenoxypropyl] 2-methylprop-2-enoate?
The InChIKey is YKHNYIYAWPULHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O10/c1-23(2)32(38)44-21-29(19-42-27-12-8-6-9-13-27)46-34(40)36-26-17-16-25(5)31(18-26)37-35(41)47-30(22-45-33(39)24(3)4)20-43-28-14-10-7-11-15-28/h6-18,29-30H,1,3,19-22H2,2,4-5H3,(H,36,40)(H,37,41).
What are the key properties of [2-[[4-methyl-3-[[1-(2-methylprop-2-enoyloxy)-3-phenoxypropan-2-yl]oxycarbonylamino]phenyl]carbamoyloxy]-3-phenoxypropyl] 2-methylprop-2-enoate?
[2-[[4-methyl-3-[[1-(2-methylprop-2-enoyloxy)-3-phenoxypropan-2-yl]oxycarbonylamino]phenyl]carbamoyloxy]-3-phenoxypropyl] 2-methylprop-2-enoate has a molecular weight of 646.69 g/mol, XLogP of 6.23, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-methyl-3-[[1-(2-methylprop-2-enoyloxy)-3-phenoxypropan-2-yl]oxycarbonylamino]phenyl]carbamoyloxy]-3-phenoxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 89215935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).