CID 164955421

C62H68BN3O13U — CID 164955421

IUPAC—
SMILESC.C=C(C)C(=O)OCCN=C=O.C=C(C)C(=O)OCCNC(=O)Oc1ccc(C(C)(c2ccccc2)c2ccc(OC(=O)NCCOC(=O)C(=C)C)cc2)cc1.CC(c1ccccc1)(c1ccc(O)cc1)c1ccc(O)cc1.[2H][B].[U]
InChIInChI=1S/C34H36N2O8.C20H18O2.C7H9NO3.CH4.BH.U/c1-23(2)30(37)41-21-19-35-32(39)43-28-15-11-26(12-16-28)34(5,25-9-7-6-8-10-25)27-13-17-29(18-14-27)44-33(40)36-20-22-42-31(38)24(3)4;1-20(15-5-3-2-4-6-15,16-7-11-18(21)12-8-16)17-9-13-19(22)14-10-17;1-6(2)7(10)11-4-3-8-5-9;;;/h6-18H,1,3,19-22H2,2,4-5H3,(H,35,39)(H,36,40);2-14,21-22H,1H3;1,3-4H2,2H3;1H4;1H;/i;;;;1D;
InChIKeyMXJMBJXTAJCKRW-YGJXFZMTSA-N
MW1313.08 g/mol
LogP10.34
Rot. Bonds20

About CID 164955421

CID 164955421 (PubChem CID 164955421) has the molecular formula C62H68BN3O13U and a molecular weight of 1313.08 g/mol.

Molecular Properties

Compound NameCID 164955421
PubChem CID164955421
Molecular FormulaC62H68BN3O13U
Molecular Weight1313.08 g/mol
Exact Mass1312.54
IUPAC Name—
SMILESC.C=C(C)C(=O)OCCN=C=O.C=C(C)C(=O)OCCNC(=O)Oc1ccc(C(C)(c2ccccc2)c2ccc(OC(=O)NCCOC(=O)C(=C)C)cc2)cc1.CC(c1ccccc1)(c1ccc(O)cc1)c1ccc(O)cc1.[2H][B].[U]
InChIInChI=1S/C34H36N2O8.C20H18O2.C7H9NO3.CH4.BH.U/c1-23(2)30(37)41-21-19-35-32(39)43-28-15-11-26(12-16-28)34(5,25-9-7-6-8-10-25)27-13-17-29(18-14-27)44-33(40)36-20-22-42-31(38)24(3)4;1-20(15-5-3-2-4-6-15,16-7-11-18(21)12-8-16)17-9-13-19(22)14-10-17;1-6(2)7(10)11-4-3-8-5-9;;;/h6-18H,1,3,19-22H2,2,4-5H3,(H,35,39)(H,36,40);2-14,21-22H,1H3;1,3-4H2,2H3;1H4;1H;/i;;;;1D;
InChIKeyMXJMBJXTAJCKRW-YGJXFZMTSA-N
XLogP10.34
TPSA225.45 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001313.08
LogP ≤ 510.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[1,1-bis[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]ethyl]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate;2-[[4-[1,1-bis[4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane;2-[[4-[1-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]-1-phenylethyl]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 158905658
2-(2-isocyanatoethoxy)ethyl 2-methylprop-2-enoate;methane;triphenylmethanethiol;2-[2-(tritylsulfanylcarbonylamino)ethoxy]ethyl 2-methylprop-2-enoate
CID 165071783
2-[(4-ethylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate
CID 143902345
2-[[4-[[4-[bis[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenyl]-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 90224731
2-[[4-[1-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]phenyl]-1-(4-phenylphenyl)ethyl]-2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 145446938
CID 165053736
CID 165053736
2-[2-[4-[2-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 59378635
2-[[4-(4-methyl-3-propan-2-ylpent-2-en-2-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 156746830
2-[[4-(methylsulfamoyl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 59974715
bis([2-[difluoro(fluoromethoxy)methoxy]-1,1,2,2-tetrafluoroethyl] hypofluorite);2,2-dimethoxy-1,2-diphenylethanone;2-fluoroethanol;2-(2-fluoroethoxycarbonylamino)ethyl 2-methylprop-2-enoate;fluoromethanol;2-(fluoromethoxycarbonylamino)ethyl 2-methylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate;methane
CID 159052811
2-(2-phenylpropan-2-ylamino)ethyl 2-methylprop-2-enoate;hydrochloride
CID 173000095
2-[[4-(2,4,5-trimethylhexan-3-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 156746803

Frequently Asked Questions

What is the IUPAC name of CID 164955421?
The IUPAC name of CID 164955421 (CID 164955421) is not available.
What is the SMILES notation for CID 164955421?
The canonical SMILES for CID 164955421 is C.C=C(C)C(=O)OCCN=C=O.C=C(C)C(=O)OCCNC(=O)Oc1ccc(C(C)(c2ccccc2)c2ccc(OC(=O)NCCOC(=O)C(=C)C)cc2)cc1.CC(c1ccccc1)(c1ccc(O)cc1)c1ccc(O)cc1.[2H][B].[U].
What is the InChIKey of CID 164955421?
The InChIKey is MXJMBJXTAJCKRW-YGJXFZMTSA-N. The full InChI is InChI=1S/C34H36N2O8.C20H18O2.C7H9NO3.CH4.BH.U/c1-23(2)30(37)41-21-19-35-32(39)43-28-15-11-26(12-16-28)34(5,25-9-7-6-8-10-25)27-13-17-29(18-14-27)44-33(40)36-20-22-42-31(38)24(3)4;1-20(15-5-3-2-4-6-15,16-7-11-18(21)12-8-16)17-9-13-19(22)14-10-17;1-6(2)7(10)11-4-3-8-5-9;;;/h6-18H,1,3,19-22H2,2,4-5H3,(H,35,39)(H,36,40);2-14,21-22H,1H3;1,3-4H2,2H3;1H4;1H;/i;;;;1D;.
What are the key properties of CID 164955421?
CID 164955421 has a molecular weight of 1313.08 g/mol, XLogP of 10.34, 20 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164955421 is sourced from PubChem (CID 164955421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).