12-[5-(2-imidazol-1-ylethylcarbamoyl)-2,3-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]phenoxy]dodecyl 2-methylprop-2-enoate

C60H97N3O10 — CID 101376997

IUPAC12-[5-(2-imidazol-1-ylethylcarbamoyl)-2,3-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]phenoxy]dodecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCCOc1cc(C(=O)NCCn2ccnc2)cc(OCCCCCCCCCCCCOC(=O)C(=C)C)c1OCCCCCCCCCCCCOC(=O)C(=C)C
InChIInChI=1S/C60H97N3O10/c1-50(2)58(65)71-44-34-28-22-16-10-7-13-19-25-31-41-68-54-47-53(57(64)62-38-40-63-39-37-61-49-63)48-55(69-42-32-26-20-14-8-11-17-23-29-35-45-72-59(66)51(3)4)56(54)70-43-33-27-21-15-9-12-18-24-30-36-46-73-60(67)52(5)6/h37,39,47-49H,1,3,5,7-36,38,40-46H2,2,4,6H3,(H,62,64)
InChIKeyUVAJJVFCEHVYTH-UHFFFAOYSA-N
MW1020.45 g/mol
LogP14.51
Rot. Bonds49

About 12-[5-(2-imidazol-1-ylethylcarbamoyl)-2,3-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]phenoxy]dodecyl 2-methylprop-2-enoate

12-[5-(2-imidazol-1-ylethylcarbamoyl)-2,3-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]phenoxy]dodecyl 2-methylprop-2-enoate (PubChem CID 101376997) has the molecular formula C60H97N3O10 and a molecular weight of 1020.45 g/mol. Its IUPAC name is 12-[5-(2-imidazol-1-ylethylcarbamoyl)-2,3-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]phenoxy]dodecyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name12-[5-(2-imidazol-1-ylethylcarbamoyl)-2,3-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]phenoxy]dodecyl 2-methylprop-2-enoate
PubChem CID101376997
Molecular FormulaC60H97N3O10
Molecular Weight1020.45 g/mol
Exact Mass1019.72
IUPAC Name12-[5-(2-imidazol-1-ylethylcarbamoyl)-2,3-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]phenoxy]dodecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCCOc1cc(C(=O)NCCn2ccnc2)cc(OCCCCCCCCCCCCOC(=O)C(=C)C)c1OCCCCCCCCCCCCOC(=O)C(=C)C
InChIInChI=1S/C60H97N3O10/c1-50(2)58(65)71-44-34-28-22-16-10-7-13-19-25-31-41-68-54-47-53(57(64)62-38-40-63-39-37-61-49-63)48-55(69-42-32-26-20-14-8-11-17-23-29-35-45-72-59(66)51(3)4)56(54)70-43-33-27-21-15-9-12-18-24-30-36-46-73-60(67)52(5)6/h37,39,47-49H,1,3,5,7-36,38,40-46H2,2,4,6H3,(H,62,64)
InChIKeyUVAJJVFCEHVYTH-UHFFFAOYSA-N
XLogP14.51
TPSA153.51 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds49
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001020.45
LogP ≤ 514.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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'}

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Related Compounds

4-amino-N-(2-imidazol-1-ylethyl)-3-methoxybenzamide
CID 104782700
3,5-dibromo-N-(2-imidazol-1-ylethyl)benzamide
CID 103907789
N-(3-imidazol-1-ylpropyl)-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 51304793
4-bromo-N-(3-imidazol-1-ylpropyl)-3,5-dimethoxybenzamide
CID 51250642
2-methylprop-2-enoyl 3-dodecoxy-4,5-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 102245213
3,5-difluoro-N-(2-imidazol-1-ylethyl)-4-(methylamino)benzamide
CID 63185767
4-amino-N-(3-imidazol-1-ylpropyl)-3-methoxybenzamide
CID 104782388
4-[[4-dodecoxy-3,5-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoyl]amino]benzenesulfonic acid
CID 102588382
3-chloro-4-ethoxy-N-(3-imidazol-1-ylpropyl)-5-methoxybenzamide
CID 51155753
3,5-ditert-butyl-N-(3-imidazol-1-ylpropyl)benzamide chloride
CID 53352599
4-chloro-N-(2-imidazol-1-ylethyl)benzamide
CID 47019718
4-bromo-N-(2-imidazol-1-ylethyl)-3-methylbenzamide
CID 112705775

Frequently Asked Questions

What is the IUPAC name of 12-[5-(2-imidazol-1-ylethylcarbamoyl)-2,3-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]phenoxy]dodecyl 2-methylprop-2-enoate?
The IUPAC name of 12-[5-(2-imidazol-1-ylethylcarbamoyl)-2,3-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]phenoxy]dodecyl 2-methylprop-2-enoate (CID 101376997) is 12-[5-(2-imidazol-1-ylethylcarbamoyl)-2,3-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]phenoxy]dodecyl 2-methylprop-2-enoate.
What is the SMILES notation for 12-[5-(2-imidazol-1-ylethylcarbamoyl)-2,3-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]phenoxy]dodecyl 2-methylprop-2-enoate?
The canonical SMILES for 12-[5-(2-imidazol-1-ylethylcarbamoyl)-2,3-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]phenoxy]dodecyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCCCCCCOc1cc(C(=O)NCCn2ccnc2)cc(OCCCCCCCCCCCCOC(=O)C(=C)C)c1OCCCCCCCCCCCCOC(=O)C(=C)C.
What is the InChIKey of 12-[5-(2-imidazol-1-ylethylcarbamoyl)-2,3-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]phenoxy]dodecyl 2-methylprop-2-enoate?
The InChIKey is UVAJJVFCEHVYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H97N3O10/c1-50(2)58(65)71-44-34-28-22-16-10-7-13-19-25-31-41-68-54-47-53(57(64)62-38-40-63-39-37-61-49-63)48-55(69-42-32-26-20-14-8-11-17-23-29-35-45-72-59(66)51(3)4)56(54)70-43-33-27-21-15-9-12-18-24-30-36-46-73-60(67)52(5)6/h37,39,47-49H,1,3,5,7-36,38,40-46H2,2,4,6H3,(H,62,64).
What are the key properties of 12-[5-(2-imidazol-1-ylethylcarbamoyl)-2,3-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]phenoxy]dodecyl 2-methylprop-2-enoate?
12-[5-(2-imidazol-1-ylethylcarbamoyl)-2,3-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]phenoxy]dodecyl 2-methylprop-2-enoate has a molecular weight of 1020.45 g/mol, XLogP of 14.51, 49 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[5-(2-imidazol-1-ylethylcarbamoyl)-2,3-bis[12-(2-methylprop-2-enoyloxy)dodecoxy]phenoxy]dodecyl 2-methylprop-2-enoate is sourced from PubChem (CID 101376997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).