2-[(4-butan-2-ylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate;2-[(4-butan-2-ylphenoxy)carbonylamino]ethyl prop-2-enoate;[3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate;(4-butan-2-ylphenyl) 4-ethenylbenzoate;(4-butan-2-ylphenyl) 2-methylprop-2-enoate

C82H104N2O16 — CID 159267780

IUPAC2-[(4-butan-2-ylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate;2-[(4-butan-2-ylphenoxy)carbonylamino]ethyl prop-2-enoate;[3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate;(4-butan-2-ylphenyl) 4-ethenylbenzoate;(4-butan-2-ylphenyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)Oc1ccc(C(C)CC)cc1.C=C(C)C(=O)Oc1ccc(C(C)CC)cc1.C=CC(=O)OCC(O)COc1ccc(C(C)CC)cc1.C=CC(=O)OCCNC(=O)Oc1ccc(C(C)CC)cc1.C=Cc1ccc(C(=O)Oc2ccc(C(C)CC)cc2)cc1
InChIInChI=1S/C19H20O2.C17H23NO4.C16H21NO4.C16H22O4.C14H18O2/c1-4-14(3)16-10-12-18(13-11-16)21-19(20)17-8-6-15(5-2)7-9-17;1-5-13(4)14-6-8-15(9-7-14)22-17(20)18-10-11-21-16(19)12(2)3;1-4-12(3)13-6-8-14(9-7-13)21-16(19)17-10-11-20-15(18)5-2;1-4-12(3)13-6-8-15(9-7-13)19-10-14(17)11-20-16(18)5-2;1-5-11(4)12-6-8-13(9-7-12)16-14(15)10(2)3/h5-14H,2,4H2,1,3H3;6-9,13H,2,5,10-11H2,1,3-4H3,(H,18,20);5-9,12H,2,4,10-11H2,1,3H3,(H,17,19);5-9,12,14,17H,2,4,10-11H2,1,3H3;6-9,11H,2,5H2,1,3-4H3
InChIKeyKXIAJSZIYDVFRX-UHFFFAOYSA-N
MW1373.73 g/mol
LogP17.84
Rot. Bonds31

About 2-[(4-butan-2-ylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate;2-[(4-butan-2-ylphenoxy)carbonylamino]ethyl prop-2-enoate;[3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate;(4-butan-2-ylphenyl) 4-ethenylbenzoate;(4-butan-2-ylphenyl) 2-methylprop-2-enoate

2-[(4-butan-2-ylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate;2-[(4-butan-2-ylphenoxy)carbonylamino]ethyl prop-2-enoate;[3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate;(4-butan-2-ylphenyl) 4-ethenylbenzoate;(4-butan-2-ylphenyl) 2-methylprop-2-enoate (PubChem CID 159267780) has the molecular formula C82H104N2O16 and a molecular weight of 1373.73 g/mol. Its IUPAC name is 2-[(4-butan-2-ylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate;2-[(4-butan-2-ylphenoxy)carbonylamino]ethyl prop-2-enoate;[3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate;(4-butan-2-ylphenyl) 4-ethenylbenzoate;(4-butan-2-ylphenyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[(4-butan-2-ylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate;2-[(4-butan-2-ylphenoxy)carbonylamino]ethyl prop-2-enoate;[3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate;(4-butan-2-ylphenyl) 4-ethenylbenzoate;(4-butan-2-ylphenyl) 2-methylprop-2-enoate
PubChem CID159267780
Molecular FormulaC82H104N2O16
Molecular Weight1373.73 g/mol
Exact Mass1372.74
IUPAC Name2-[(4-butan-2-ylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate;2-[(4-butan-2-ylphenoxy)carbonylamino]ethyl prop-2-enoate;[3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate;(4-butan-2-ylphenyl) 4-ethenylbenzoate;(4-butan-2-ylphenyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)Oc1ccc(C(C)CC)cc1.C=C(C)C(=O)Oc1ccc(C(C)CC)cc1.C=CC(=O)OCC(O)COc1ccc(C(C)CC)cc1.C=CC(=O)OCCNC(=O)Oc1ccc(C(C)CC)cc1.C=Cc1ccc(C(=O)Oc2ccc(C(C)CC)cc2)cc1
InChIInChI=1S/C19H20O2.C17H23NO4.C16H21NO4.C16H22O4.C14H18O2/c1-4-14(3)16-10-12-18(13-11-16)21-19(20)17-8-6-15(5-2)7-9-17;1-5-13(4)14-6-8-15(9-7-14)22-17(20)18-10-11-21-16(19)12(2)3;1-4-12(3)13-6-8-14(9-7-13)21-16(19)17-10-11-20-15(18)5-2;1-4-12(3)13-6-8-15(9-7-13)19-10-14(17)11-20-16(18)5-2;1-5-11(4)12-6-8-13(9-7-12)16-14(15)10(2)3/h5-14H,2,4H2,1,3H3;6-9,13H,2,5,10-11H2,1,3-4H3,(H,18,20);5-9,12H,2,4,10-11H2,1,3H3,(H,17,19);5-9,12,14,17H,2,4,10-11H2,1,3H3;6-9,11H,2,5H2,1,3-4H3
InChIKeyKXIAJSZIYDVFRX-UHFFFAOYSA-N
XLogP17.84
TPSA237.62 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds31
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001373.73
LogP ≤ 517.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-[(4-butan-2-ylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate;2-[(4-butan-2-ylphenoxy)carbonylamino]ethyl prop-2-enoate;[3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate;(4-butan-2-ylphenyl) 4-ethenylbenzoate;(4-butan-2-ylphenyl) 2-methylprop-2-enoate with MolForge

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Related Compounds

[3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate
CID 23517808
[4-[4-(2-prop-2-enoyloxyethoxy)phenyl]phenyl] 4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 167376051
ethane;2-[4-[[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]methoxy]phenyl]propyl 2-methylprop-2-enoate;[4-[3-(2-methylprop-2-enoyloxy)propyl]phenyl] 4-[4-(2-methylprop-2-enoyloxy)phenyl]benzoate;[4-(2-prop-2-enoyloxyethyl)phenyl] 4-[4-(2-methylprop-2-enoyloxy)phenyl]benzoate;[4-(2-prop-2-enoyloxyethyl)phenyl] 4-(4-prop-2-enoyloxyphenyl)benzoate;3-[4-[[4-(4-prop-2-enoyloxyphenyl)phenyl]methoxy]phenyl]propyl 2-methylprop-2-enoate;3-[4-[[4-(4-prop-2-enoyloxyphenyl)phenyl]methoxy]phenyl]propyl prop-2-enoate;[4-[4-[[4-(3-prop-2-enoyloxypropyl)phenoxy]methyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 159623252
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
[4-[4-[4-(1-prop-2-enoyloxypropan-2-yl)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 155628427
2-[[4-(4-methyl-3-propan-2-ylpent-2-en-2-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 156746830
2-[(4-butan-2-yl-2-methylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate
CID 23528158
2-[(4-ethylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate
CID 143902345
[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 154601614
2-[[4-[4-[(2S)-2-methylbutoxy]benzoyl]oxyphenyl]methylidene]-4-(2-methylprop-2-enoyloxy)butanoic acid
CID 70290713
ethane;[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] 4-[4-(2-methylprop-2-enoyloxy)phenyl]benzoate;[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] 4-(4-prop-2-enoyloxyphenyl)benzoate;bis(2-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate);[4-[4-[4-(2-prop-2-enoyloxyethyl)phenyl]phenyl]phenyl] 2-methylprop-2-enoate;2-[4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate;(4-prop-2-enoyloxyphenyl) 4-(4-prop-2-enoyloxyphenyl)benzoate
CID 161020570
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 2-[(4-butan-2-ylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate;2-[(4-butan-2-ylphenoxy)carbonylamino]ethyl prop-2-enoate;[3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate;(4-butan-2-ylphenyl) 4-ethenylbenzoate;(4-butan-2-ylphenyl) 2-methylprop-2-enoate?
The IUPAC name of 2-[(4-butan-2-ylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate;2-[(4-butan-2-ylphenoxy)carbonylamino]ethyl prop-2-enoate;[3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate;(4-butan-2-ylphenyl) 4-ethenylbenzoate;(4-butan-2-ylphenyl) 2-methylprop-2-enoate (CID 159267780) is 2-[(4-butan-2-ylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate;2-[(4-butan-2-ylphenoxy)carbonylamino]ethyl prop-2-enoate;[3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate;(4-butan-2-ylphenyl) 4-ethenylbenzoate;(4-butan-2-ylphenyl) 2-methylprop-2-enoate.
What is the SMILES notation for 2-[(4-butan-2-ylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate;2-[(4-butan-2-ylphenoxy)carbonylamino]ethyl prop-2-enoate;[3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate;(4-butan-2-ylphenyl) 4-ethenylbenzoate;(4-butan-2-ylphenyl) 2-methylprop-2-enoate?
The canonical SMILES for 2-[(4-butan-2-ylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate;2-[(4-butan-2-ylphenoxy)carbonylamino]ethyl prop-2-enoate;[3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate;(4-butan-2-ylphenyl) 4-ethenylbenzoate;(4-butan-2-ylphenyl) 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)Oc1ccc(C(C)CC)cc1.C=C(C)C(=O)Oc1ccc(C(C)CC)cc1.C=CC(=O)OCC(O)COc1ccc(C(C)CC)cc1.C=CC(=O)OCCNC(=O)Oc1ccc(C(C)CC)cc1.C=Cc1ccc(C(=O)Oc2ccc(C(C)CC)cc2)cc1.
What is the InChIKey of 2-[(4-butan-2-ylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate;2-[(4-butan-2-ylphenoxy)carbonylamino]ethyl prop-2-enoate;[3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate;(4-butan-2-ylphenyl) 4-ethenylbenzoate;(4-butan-2-ylphenyl) 2-methylprop-2-enoate?
The InChIKey is KXIAJSZIYDVFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O2.C17H23NO4.C16H21NO4.C16H22O4.C14H18O2/c1-4-14(3)16-10-12-18(13-11-16)21-19(20)17-8-6-15(5-2)7-9-17;1-5-13(4)14-6-8-15(9-7-14)22-17(20)18-10-11-21-16(19)12(2)3;1-4-12(3)13-6-8-14(9-7-13)21-16(19)17-10-11-20-15(18)5-2;1-4-12(3)13-6-8-15(9-7-13)19-10-14(17)11-20-16(18)5-2;1-5-11(4)12-6-8-13(9-7-12)16-14(15)10(2)3/h5-14H,2,4H2,1,3H3;6-9,13H,2,5,10-11H2,1,3-4H3,(H,18,20);5-9,12H,2,4,10-11H2,1,3H3,(H,17,19);5-9,12,14,17H,2,4,10-11H2,1,3H3;6-9,11H,2,5H2,1,3-4H3.
What are the key properties of 2-[(4-butan-2-ylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate;2-[(4-butan-2-ylphenoxy)carbonylamino]ethyl prop-2-enoate;[3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate;(4-butan-2-ylphenyl) 4-ethenylbenzoate;(4-butan-2-ylphenyl) 2-methylprop-2-enoate?
2-[(4-butan-2-ylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate;2-[(4-butan-2-ylphenoxy)carbonylamino]ethyl prop-2-enoate;[3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate;(4-butan-2-ylphenyl) 4-ethenylbenzoate;(4-butan-2-ylphenyl) 2-methylprop-2-enoate has a molecular weight of 1373.73 g/mol, XLogP of 17.84, 31 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butan-2-ylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate;2-[(4-butan-2-ylphenoxy)carbonylamino]ethyl prop-2-enoate;[3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate;(4-butan-2-ylphenyl) 4-ethenylbenzoate;(4-butan-2-ylphenyl) 2-methylprop-2-enoate is sourced from PubChem (CID 159267780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).