[3-(4-methylphenoxy)-2-[[6-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate

C47H50N2O10 — CID 89212193

IUPAC[3-(4-methylphenoxy)-2-[[6-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COc1ccc(C)cc1)OC(=O)NCC1CC2CC(CNC(=O)OC(COC(=O)C(=C)C)COc3ccc(C#CC#CC#CC#CC)cc3)C1C2
InChIInChI=1S/C47H50N2O10/c1-7-8-9-10-11-12-13-14-35-17-21-40(22-18-35)55-29-42(31-57-45(51)33(4)5)59-47(53)49-27-38-24-36-23-37(43(38)25-36)26-48-46(52)58-41(30-56-44(50)32(2)3)28-54-39-19-15-34(6)16-20-39/h15-22,36-38,41-43H,2,4,23-31H2,1,3,5-6H3,(H,48,52)(H,49,53)
InChIKeyVUKQOKSLAWYZFU-UHFFFAOYSA-N
MW802.92 g/mol
LogP5.92
Rot. Bonds18

About [3-(4-methylphenoxy)-2-[[6-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate

[3-(4-methylphenoxy)-2-[[6-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate (PubChem CID 89212193) has the molecular formula C47H50N2O10 and a molecular weight of 802.92 g/mol. Its IUPAC name is [3-(4-methylphenoxy)-2-[[6-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-(4-methylphenoxy)-2-[[6-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate
PubChem CID89212193
Molecular FormulaC47H50N2O10
Molecular Weight802.92 g/mol
Exact Mass802.35
IUPAC Name[3-(4-methylphenoxy)-2-[[6-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COc1ccc(C)cc1)OC(=O)NCC1CC2CC(CNC(=O)OC(COC(=O)C(=C)C)COc3ccc(C#CC#CC#CC#CC)cc3)C1C2
InChIInChI=1S/C47H50N2O10/c1-7-8-9-10-11-12-13-14-35-17-21-40(22-18-35)55-29-42(31-57-45(51)33(4)5)59-47(53)49-27-38-24-36-23-37(43(38)25-36)26-48-46(52)58-41(30-56-44(50)32(2)3)28-54-39-19-15-34(6)16-20-39/h15-22,36-38,41-43H,2,4,23-31H2,1,3,5-6H3,(H,48,52)(H,49,53)
InChIKeyVUKQOKSLAWYZFU-UHFFFAOYSA-N
XLogP5.92
TPSA147.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.92
LogP ≤ 55.92
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [3-(4-methylphenoxy)-2-[[6-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[3-(4-methylphenoxy)-2-[[6-[[[1-(4-methylphenoxy)-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate
CID 89212186
bicyclo[2.2.1]heptane;[2-(ethylcarbamoyloxy)-3-(4-methylphenoxy)propyl] 2-methylprop-2-enoate;[2-(ethylcarbamoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] 2-methylprop-2-enoate
CID 160609699
[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
[2-[[(2R,6S)-6-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nonylphenoxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]-3-(4-nonylphenoxy)propyl] 2-methylprop-2-enoate
CID 146341792
bicyclo[2.2.1]heptane;bis([2-(ethylcarbamoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] prop-2-enoate)
CID 159246962
[2-methoxy-3-(4-methylphenoxy)propyl] 2-methylprop-2-enoate
CID 59609170
6-[4-[4-(4-methylphenyl)buta-1,3-diynyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 118375334
2-(6-bicyclo[3.2.1]octanylmethylcarbamoyloxy)butyl 2-methylprop-2-enoate
CID 145163151
[1-buta-1,3-dien-2-yloxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl] 2-[4-[[4-[2-[1-buta-1,3-dien-2-yloxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxy-2-oxoethyl]phenyl]methyl]phenyl]acetate
CID 158864299
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-[2-[4-methyl-3-[2-[1-(4-nona-1,3,5,7-tetraynylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxy-2-oxoethyl]phenyl]acetyl]oxy-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] prop-2-enoate
CID 158178868
4-O-(4-hepta-1,3,5-triynylphenyl) 1-O-(4-methylphenyl) (Z)-but-2-enedioate;molecular hydrogen
CID 91574402

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenoxy)-2-[[6-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate?
The IUPAC name of [3-(4-methylphenoxy)-2-[[6-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate (CID 89212193) is [3-(4-methylphenoxy)-2-[[6-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-(4-methylphenoxy)-2-[[6-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-(4-methylphenoxy)-2-[[6-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(COc1ccc(C)cc1)OC(=O)NCC1CC2CC(CNC(=O)OC(COC(=O)C(=C)C)COc3ccc(C#CC#CC#CC#CC)cc3)C1C2.
What is the InChIKey of [3-(4-methylphenoxy)-2-[[6-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate?
The InChIKey is VUKQOKSLAWYZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50N2O10/c1-7-8-9-10-11-12-13-14-35-17-21-40(22-18-35)55-29-42(31-57-45(51)33(4)5)59-47(53)49-27-38-24-36-23-37(43(38)25-36)26-48-46(52)58-41(30-56-44(50)32(2)3)28-54-39-19-15-34(6)16-20-39/h15-22,36-38,41-43H,2,4,23-31H2,1,3,5-6H3,(H,48,52)(H,49,53).
What are the key properties of [3-(4-methylphenoxy)-2-[[6-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate?
[3-(4-methylphenoxy)-2-[[6-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate has a molecular weight of 802.92 g/mol, XLogP of 5.92, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenoxy)-2-[[6-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 89212193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).