8-[4-[4-[4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butoxy]phenyl]phenoxy]octyl 1H-imidazole-5-carboxylate

C37H46N2O8 — CID 130262955

IUPAC8-[4-[4-[4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butoxy]phenyl]phenoxy]octyl 1H-imidazole-5-carboxylate
SMILESC=C(C)C(=O)OCC(CCOc1ccc(-c2ccc(OCCCCCCCCOC(=O)c3cnc[nH]3)cc2)cc1)COC(=O)C(=C)C
InChIInChI=1S/C37H46N2O8/c1-27(2)35(40)46-24-29(25-47-36(41)28(3)4)19-22-44-33-17-13-31(14-18-33)30-11-15-32(16-12-30)43-20-9-7-5-6-8-10-21-45-37(42)34-23-38-26-39-34/h11-18,23,26,29H,1,3,5-10,19-22,24-25H2,2,4H3,(H,38,39)
InChIKeyQZQDCCJJLYZEAU-UHFFFAOYSA-N
MW646.78 g/mol
LogP7.28
Rot. Bonds22

About 8-[4-[4-[4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butoxy]phenyl]phenoxy]octyl 1H-imidazole-5-carboxylate

8-[4-[4-[4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butoxy]phenyl]phenoxy]octyl 1H-imidazole-5-carboxylate (PubChem CID 130262955) has the molecular formula C37H46N2O8 and a molecular weight of 646.78 g/mol. Its IUPAC name is 8-[4-[4-[4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butoxy]phenyl]phenoxy]octyl 1H-imidazole-5-carboxylate.

Molecular Properties

Compound Name8-[4-[4-[4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butoxy]phenyl]phenoxy]octyl 1H-imidazole-5-carboxylate
PubChem CID130262955
Molecular FormulaC37H46N2O8
Molecular Weight646.78 g/mol
Exact Mass646.33
IUPAC Name8-[4-[4-[4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butoxy]phenyl]phenoxy]octyl 1H-imidazole-5-carboxylate
SMILESC=C(C)C(=O)OCC(CCOc1ccc(-c2ccc(OCCCCCCCCOC(=O)c3cnc[nH]3)cc2)cc1)COC(=O)C(=C)C
InChIInChI=1S/C37H46N2O8/c1-27(2)35(40)46-24-29(25-47-36(41)28(3)4)19-22-44-33-17-13-31(14-18-33)30-11-15-32(16-12-30)43-20-9-7-5-6-8-10-21-45-37(42)34-23-38-26-39-34/h11-18,23,26,29H,1,3,5-10,19-22,24-25H2,2,4H3,(H,38,39)
InChIKeyQZQDCCJJLYZEAU-UHFFFAOYSA-N
XLogP7.28
TPSA126.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.78
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

Analyze 8-[4-[4-[4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butoxy]phenyl]phenoxy]octyl 1H-imidazole-5-carboxylate with MolForge

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Related Compounds

5-[4-[4-[5-(2-methylprop-2-enoyloxy)pentoxy]phenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 118286214
11-[4-[4-(2-methylbutoxy)phenyl]phenoxy]undecyl 2-methylprop-2-enoate
CID 101004555
[8-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]phenoxy]-2-(2-methylprop-2-enoyloxymethyl)octyl] 2-methylprop-2-enoate
CID 101395178
6-(2-methylprop-2-enoyloxy)hexyl 4-(4-prop-2-enoxyphenyl)benzoate
CID 15451984
4-[4-[2-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]ethynyl]phenoxy]butyl 2-methylprop-2-enoate
CID 58987347
pentyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
CID 58027852
benzoic acid;6-(4-phenylphenoxy)hexyl 2-methylprop-2-enoate
CID 162035072
[4-(2-methoxypyrimidin-5-yl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 170647400
6-[4-[5-[5-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]thiophen-2-yl]thiophen-2-yl]phenoxy]hexyl 2-methylprop-2-enoate
CID 59207320
6-[4-[4-(4-methylphenyl)buta-1,3-diynyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 118375334
12-(4-phenylphenoxy)dodecyl 3,5-bis(2-methylprop-2-enoyloxy)benzoate
CID 118346392
[4-(5-ethoxy-2-pyridinyl)phenyl] 4-[11-(2-methylprop-2-enoyloxy)undecoxy]benzoate
CID 19810017

Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-[4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butoxy]phenyl]phenoxy]octyl 1H-imidazole-5-carboxylate?
The IUPAC name of 8-[4-[4-[4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butoxy]phenyl]phenoxy]octyl 1H-imidazole-5-carboxylate (CID 130262955) is 8-[4-[4-[4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butoxy]phenyl]phenoxy]octyl 1H-imidazole-5-carboxylate.
What is the SMILES notation for 8-[4-[4-[4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butoxy]phenyl]phenoxy]octyl 1H-imidazole-5-carboxylate?
The canonical SMILES for 8-[4-[4-[4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butoxy]phenyl]phenoxy]octyl 1H-imidazole-5-carboxylate is C=C(C)C(=O)OCC(CCOc1ccc(-c2ccc(OCCCCCCCCOC(=O)c3cnc[nH]3)cc2)cc1)COC(=O)C(=C)C.
What is the InChIKey of 8-[4-[4-[4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butoxy]phenyl]phenoxy]octyl 1H-imidazole-5-carboxylate?
The InChIKey is QZQDCCJJLYZEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N2O8/c1-27(2)35(40)46-24-29(25-47-36(41)28(3)4)19-22-44-33-17-13-31(14-18-33)30-11-15-32(16-12-30)43-20-9-7-5-6-8-10-21-45-37(42)34-23-38-26-39-34/h11-18,23,26,29H,1,3,5-10,19-22,24-25H2,2,4H3,(H,38,39).
What are the key properties of 8-[4-[4-[4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butoxy]phenyl]phenoxy]octyl 1H-imidazole-5-carboxylate?
8-[4-[4-[4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butoxy]phenyl]phenoxy]octyl 1H-imidazole-5-carboxylate has a molecular weight of 646.78 g/mol, XLogP of 7.28, 22 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-[4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butoxy]phenyl]phenoxy]octyl 1H-imidazole-5-carboxylate is sourced from PubChem (CID 130262955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).