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

C49H58N2O10 — CID 160609699

IUPACbicyclo[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
SMILESC1CC2CCC1C2.C=C(C)C(=O)OCC(COc1ccc(C#CC#CC#CC#CC)cc1)OC(=O)NCC.C=C(C)C(=O)OCC(COc1ccc(C)cc1)OC(=O)NCC
InChIInChI=1S/C25H23NO5.C17H23NO5.C7H12/c1-5-7-8-9-10-11-12-13-21-14-16-22(17-15-21)29-18-23(31-25(28)26-6-2)19-30-24(27)20(3)4;1-5-18-17(20)23-15(11-22-16(19)12(2)3)10-21-14-8-6-13(4)7-9-14;1-2-7-4-3-6(1)5-7/h14-17,23H,3,6,18-19H2,1-2,4H3,(H,26,28);6-9,15H,2,5,10-11H2,1,3-4H3,(H,18,20);6-7H,1-5H2
InChIKeyRFITUSKYVKRKGN-UHFFFAOYSA-N
MW835.01 g/mol
LogP7.49
Rot. Bonds16

About 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

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 (PubChem CID 160609699) has the molecular formula C49H58N2O10 and a molecular weight of 835.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebicyclo[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
PubChem CID160609699
Molecular FormulaC49H58N2O10
Molecular Weight835.01 g/mol
Exact Mass834.41
IUPAC Namebicyclo[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
SMILESC1CC2CCC1C2.C=C(C)C(=O)OCC(COc1ccc(C#CC#CC#CC#CC)cc1)OC(=O)NCC.C=C(C)C(=O)OCC(COc1ccc(C)cc1)OC(=O)NCC
InChIInChI=1S/C25H23NO5.C17H23NO5.C7H12/c1-5-7-8-9-10-11-12-13-21-14-16-22(17-15-21)29-18-23(31-25(28)26-6-2)19-30-24(27)20(3)4;1-5-18-17(20)23-15(11-22-16(19)12(2)3)10-21-14-8-6-13(4)7-9-14;1-2-7-4-3-6(1)5-7/h14-17,23H,3,6,18-19H2,1-2,4H3,(H,26,28);6-9,15H,2,5,10-11H2,1,3-4H3,(H,18,20);6-7H,1-5H2
InChIKeyRFITUSKYVKRKGN-UHFFFAOYSA-N
XLogP7.49
TPSA147.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.01
LogP ≤ 57.49
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[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
bicyclo[2.2.1]heptane;bis([2-(ethylcarbamoyloxy)-3-(4-nona-1,3,5,7-tetraynylphenoxy)propyl] prop-2-enoate)
CID 159246962
[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
[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
[2-methoxy-3-(4-methylphenoxy)propyl] 2-methylprop-2-enoate
CID 59609170
[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
6-[4-[4-(4-methylphenyl)buta-1,3-diynyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 118375334
[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-[[4-methyl-3-[[1-(2-methylprop-2-enoyloxy)-3-phenoxypropan-2-yl]oxycarbonylamino]phenyl]carbamoyloxy]-3-phenoxypropyl] 2-methylprop-2-enoate
CID 89215935
[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
2-(6-bicyclo[3.2.1]octanylmethylcarbamoyloxy)butyl 2-methylprop-2-enoate
CID 145163151
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1CC2CCC1C2.C=C(C)C(=O)OCC(COc1ccc(C#CC#CC#CC#CC)cc1)OC(=O)NCC.C=C(C)C(=O)OCC(COc1ccc(C)cc1)OC(=O)NCC.
What is the InChIKey of 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?
The InChIKey is RFITUSKYVKRKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5.C17H23NO5.C7H12/c1-5-7-8-9-10-11-12-13-21-14-16-22(17-15-21)29-18-23(31-25(28)26-6-2)19-30-24(27)20(3)4;1-5-18-17(20)23-15(11-22-16(19)12(2)3)10-21-14-8-6-13(4)7-9-14;1-2-7-4-3-6(1)5-7/h14-17,23H,3,6,18-19H2,1-2,4H3,(H,26,28);6-9,15H,2,5,10-11H2,1,3-4H3,(H,18,20);6-7H,1-5H2.
What are the key properties of 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?
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 has a molecular weight of 835.01 g/mol, XLogP of 7.49, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160609699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).