[3-[[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methoxycarbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (9Z,12Z)-octadeca-9,12-dienoate

C42H62N4O4 — CID 166075380

IUPAC[3-[[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methoxycarbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(Cc1cncn1C)C(CC)C(=O)OCc1cccc([C@H](C)c2cnc[nH]2)c1C
InChIInChI=1S/C42H62N4O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-41(47)49-30-36(26-37-27-44-32-46(37)5)38(7-2)42(48)50-29-35-23-22-24-39(33(35)3)34(4)40-28-43-31-45-40/h11-12,14-15,22-24,27-28,31-32,34,36,38H,6-10,13,16-21,25-26,29-30H2,1-5H3,(H,43,45)/b12-11-,15-14-/t34-,36?,38?/m0/s1
InChIKeyTWJQHJDIGPHPBY-VRBFLGJOSA-N
MW686.98 g/mol
LogP9.89
Rot. Bonds25

About [3-[[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methoxycarbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (9Z,12Z)-octadeca-9,12-dienoate

[3-[[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methoxycarbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 166075380) has the molecular formula C42H62N4O4 and a molecular weight of 686.98 g/mol. Its IUPAC name is [3-[[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methoxycarbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[3-[[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methoxycarbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID166075380
Molecular FormulaC42H62N4O4
Molecular Weight686.98 g/mol
Exact Mass686.48
IUPAC Name[3-[[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methoxycarbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(Cc1cncn1C)C(CC)C(=O)OCc1cccc([C@H](C)c2cnc[nH]2)c1C
InChIInChI=1S/C42H62N4O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-41(47)49-30-36(26-37-27-44-32-46(37)5)38(7-2)42(48)50-29-35-23-22-24-39(33(35)3)34(4)40-28-43-31-45-40/h11-12,14-15,22-24,27-28,31-32,34,36,38H,6-10,13,16-21,25-26,29-30H2,1-5H3,(H,43,45)/b12-11-,15-14-/t34-,36?,38?/m0/s1
InChIKeyTWJQHJDIGPHPBY-VRBFLGJOSA-N
XLogP9.89
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.98
LogP ≤ 59.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [3-[[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methoxycarbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (9Z,12Z)-octadeca-9,12-dienoate with MolForge

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Related Compounds

[(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 170650383
sodium;[(2R,3S)-2-[(3-methylimidazol-4-yl)methyl]-3-(oxomethyl)pentyl] decanoate;hydroxide
CID 171744606
[(3S)-3-[2-[(5-bromoquinoxalin-6-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (Z)-octadec-9-enoate
CID 166075390
3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate
CID 140749244
benzyl (9Z,12Z)-octadeca-9,12-dienoate
CID 5368290
2,3-dihydroxypropyl hexadecanoate;bis((9Z,12Z)-octadeca-9,12-dienoic acid)
CID 175768862
2,3-dihydroxypropyl (Z)-octadec-9-enoate;(9Z,12Z)-octadeca-9,12-dienoic acid
CID 87873638
(2-hydroxy-3-octadeca-9,12-dienoyloxypropyl) octadecanoate
CID 54244514
(2-hydroxy-3-icosa-8,11,14-trienoyloxypropyl) icosa-8,11,14-trienoate
CID 139669773
[(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 131801912
(3-hexadecanoyloxy-2-hydroxypropyl) octadeca-9,12-dienoate
CID 118797232
2-methylpropyl (8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 58356949

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methoxycarbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [3-[[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methoxycarbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 166075380) is [3-[[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methoxycarbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [3-[[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methoxycarbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [3-[[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methoxycarbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(Cc1cncn1C)C(CC)C(=O)OCc1cccc([C@H](C)c2cnc[nH]2)c1C.
What is the InChIKey of [3-[[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methoxycarbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is TWJQHJDIGPHPBY-VRBFLGJOSA-N. The full InChI is InChI=1S/C42H62N4O4/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-41(47)49-30-36(26-37-27-44-32-46(37)5)38(7-2)42(48)50-29-35-23-22-24-39(33(35)3)34(4)40-28-43-31-45-40/h11-12,14-15,22-24,27-28,31-32,34,36,38H,6-10,13,16-21,25-26,29-30H2,1-5H3,(H,43,45)/b12-11-,15-14-/t34-,36?,38?/m0/s1.
What are the key properties of [3-[[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methoxycarbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (9Z,12Z)-octadeca-9,12-dienoate?
[3-[[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methoxycarbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 686.98 g/mol, XLogP of 9.89, 25 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methoxycarbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 166075380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).