di(imidazol-1-yl)methanone;bis([4-(imidazole-1-carbonyl)phenyl] 2-methylprop-2-enoate);4-(2-methylprop-2-enoyloxy)benzoic acid

C46H40N8O11 — CID 158774523

IUPACdi(imidazol-1-yl)methanone;bis([4-(imidazole-1-carbonyl)phenyl] 2-methylprop-2-enoate);4-(2-methylprop-2-enoyloxy)benzoic acid
SMILESC=C(C)C(=O)Oc1ccc(C(=O)O)cc1.C=C(C)C(=O)Oc1ccc(C(=O)n2ccnc2)cc1.C=C(C)C(=O)Oc1ccc(C(=O)n2ccnc2)cc1.O=C(n1ccnc1)n1ccnc1
InChIInChI=1S/2C14H12N2O3.C11H10O4.C7H6N4O/c2*1-10(2)14(18)19-12-5-3-11(4-6-12)13(17)16-8-7-15-9-16;1-7(2)11(14)15-9-5-3-8(4-6-9)10(12)13;12-7(10-3-1-8-5-10)11-4-2-9-6-11/h2*3-9H,1H2,2H3;3-6H,1H2,2H3,(H,12,13);1-6H
InChIKeyIQHPDZMCXYODHK-UHFFFAOYSA-N
MW880.87 g/mol
LogP6.57
Rot. Bonds9

About di(imidazol-1-yl)methanone;bis([4-(imidazole-1-carbonyl)phenyl] 2-methylprop-2-enoate);4-(2-methylprop-2-enoyloxy)benzoic acid

di(imidazol-1-yl)methanone;bis([4-(imidazole-1-carbonyl)phenyl] 2-methylprop-2-enoate);4-(2-methylprop-2-enoyloxy)benzoic acid (PubChem CID 158774523) has the molecular formula C46H40N8O11 and a molecular weight of 880.87 g/mol. Its IUPAC name is di(imidazol-1-yl)methanone;bis([4-(imidazole-1-carbonyl)phenyl] 2-methylprop-2-enoate);4-(2-methylprop-2-enoyloxy)benzoic acid.

Molecular Properties

Compound Namedi(imidazol-1-yl)methanone;bis([4-(imidazole-1-carbonyl)phenyl] 2-methylprop-2-enoate);4-(2-methylprop-2-enoyloxy)benzoic acid
PubChem CID158774523
Molecular FormulaC46H40N8O11
Molecular Weight880.87 g/mol
Exact Mass880.28
IUPAC Namedi(imidazol-1-yl)methanone;bis([4-(imidazole-1-carbonyl)phenyl] 2-methylprop-2-enoate);4-(2-methylprop-2-enoyloxy)benzoic acid
SMILESC=C(C)C(=O)Oc1ccc(C(=O)O)cc1.C=C(C)C(=O)Oc1ccc(C(=O)n2ccnc2)cc1.C=C(C)C(=O)Oc1ccc(C(=O)n2ccnc2)cc1.O=C(n1ccnc1)n1ccnc1
InChIInChI=1S/2C14H12N2O3.C11H10O4.C7H6N4O/c2*1-10(2)14(18)19-12-5-3-11(4-6-12)13(17)16-8-7-15-9-16;1-7(2)11(14)15-9-5-3-8(4-6-9)10(12)13;12-7(10-3-1-8-5-10)11-4-2-9-6-11/h2*3-9H,1H2,2H3;3-6H,1H2,2H3,(H,12,13);1-6H
InChIKeyIQHPDZMCXYODHK-UHFFFAOYSA-N
XLogP6.57
TPSA238.69 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.87
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(2-methylprop-2-enoyloxy)benzoyl]phenyl] 2-methylprop-2-enoate
CID 86688842
(4-carbamoylphenyl) 2-methylprop-2-enoate
CID 53440858
[4-(4-methoxybenzoyl)phenyl] 2-methylprop-2-enoate
CID 67394366
[1-[4-[4-(2-methylprop-2-enoyloxy)phenyl]benzoyl]piperidin-4-yl] 2-methylprop-2-enoate
CID 118550634
[4-[2-(4-prop-1-en-2-yloxyphenyl)propan-2-yl]phenyl] 2-methylprop-2-enoate
CID 170064878
2-(imidazole-1-carbonylamino)ethyl 2-methylprop-2-enoate
CID 67424696
2-methylprop-2-enoic acid;phenyl 2-methylprop-2-enoate
CID 69302463
[4-(1,2,2-tricyanoethenyl)phenyl] 2-methylprop-2-enoate
CID 89002964
[4-[[4-[bis[4-(2-methylprop-2-enoyloxy)phenyl]methyl]phenyl]-[4-(2-methylprop-2-enoyloxy)phenyl]methyl]phenyl] 2-methylprop-2-enoate
CID 169009058
[4-bis[4-(2-methylprop-2-enoyloxy)phenyl]stibanylphenyl] 2-methylprop-2-enoate
CID 172846034
4-[2-(2-methylprop-2-enoyloxy)ethynoxy]benzoic acid
CID 118218540
ethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid
CID 145290925

Frequently Asked Questions

What is the IUPAC name of di(imidazol-1-yl)methanone;bis([4-(imidazole-1-carbonyl)phenyl] 2-methylprop-2-enoate);4-(2-methylprop-2-enoyloxy)benzoic acid?
The IUPAC name of di(imidazol-1-yl)methanone;bis([4-(imidazole-1-carbonyl)phenyl] 2-methylprop-2-enoate);4-(2-methylprop-2-enoyloxy)benzoic acid (CID 158774523) is di(imidazol-1-yl)methanone;bis([4-(imidazole-1-carbonyl)phenyl] 2-methylprop-2-enoate);4-(2-methylprop-2-enoyloxy)benzoic acid.
What is the SMILES notation for di(imidazol-1-yl)methanone;bis([4-(imidazole-1-carbonyl)phenyl] 2-methylprop-2-enoate);4-(2-methylprop-2-enoyloxy)benzoic acid?
The canonical SMILES for di(imidazol-1-yl)methanone;bis([4-(imidazole-1-carbonyl)phenyl] 2-methylprop-2-enoate);4-(2-methylprop-2-enoyloxy)benzoic acid is C=C(C)C(=O)Oc1ccc(C(=O)O)cc1.C=C(C)C(=O)Oc1ccc(C(=O)n2ccnc2)cc1.C=C(C)C(=O)Oc1ccc(C(=O)n2ccnc2)cc1.O=C(n1ccnc1)n1ccnc1.
What is the InChIKey of di(imidazol-1-yl)methanone;bis([4-(imidazole-1-carbonyl)phenyl] 2-methylprop-2-enoate);4-(2-methylprop-2-enoyloxy)benzoic acid?
The InChIKey is IQHPDZMCXYODHK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H12N2O3.C11H10O4.C7H6N4O/c2*1-10(2)14(18)19-12-5-3-11(4-6-12)13(17)16-8-7-15-9-16;1-7(2)11(14)15-9-5-3-8(4-6-9)10(12)13;12-7(10-3-1-8-5-10)11-4-2-9-6-11/h2*3-9H,1H2,2H3;3-6H,1H2,2H3,(H,12,13);1-6H.
What are the key properties of di(imidazol-1-yl)methanone;bis([4-(imidazole-1-carbonyl)phenyl] 2-methylprop-2-enoate);4-(2-methylprop-2-enoyloxy)benzoic acid?
di(imidazol-1-yl)methanone;bis([4-(imidazole-1-carbonyl)phenyl] 2-methylprop-2-enoate);4-(2-methylprop-2-enoyloxy)benzoic acid has a molecular weight of 880.87 g/mol, XLogP of 6.57, 9 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for di(imidazol-1-yl)methanone;bis([4-(imidazole-1-carbonyl)phenyl] 2-methylprop-2-enoate);4-(2-methylprop-2-enoyloxy)benzoic acid is sourced from PubChem (CID 158774523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).