6-bromohexyl prop-2-enoate;6-[4-[(E)-2-cyano-1-isocyano-2-(4-methoxyphenyl)ethenyl]phenoxy]hexyl prop-2-enoate;(E)-3-(4-hydroxyphenyl)-3-isocyano-2-(4-methoxyphenyl)prop-2-enenitrile;methane

C55H65BrN4O8 — CID 158665211

IUPAC6-bromohexyl prop-2-enoate;6-[4-[(E)-2-cyano-1-isocyano-2-(4-methoxyphenyl)ethenyl]phenoxy]hexyl prop-2-enoate;(E)-3-(4-hydroxyphenyl)-3-isocyano-2-(4-methoxyphenyl)prop-2-enenitrile;methane
SMILESC.C.C.C=CC(=O)OCCCCCCBr.[C-]#[N+]/C(=C(/C#N)c1ccc(OC)cc1)c1ccc(O)cc1.[C-]#[N+]/C(=C(/C#N)c1ccc(OC)cc1)c1ccc(OCCCCCCOC(=O)C=C)cc1
InChIInChI=1S/C26H26N2O4.C17H12N2O2.C9H15BrO2.3CH4/c1-4-25(29)32-18-8-6-5-7-17-31-23-15-11-21(12-16-23)26(28-2)24(19-27)20-9-13-22(30-3)14-10-20;1-19-17(13-3-7-14(20)8-4-13)16(11-18)12-5-9-15(21-2)10-6-12;1-2-9(11)12-8-6-4-3-5-7-10;;;/h4,9-16H,1,5-8,17-18H2,3H3;3-10,20H,2H3;2H,1,3-8H2;3*1H4/b26-24-;17-16-;;;;
InChIKeyIDGNHDHQUBDALR-KMQHOBKCSA-N
MW990.05 g/mol
LogP13.97
Rot. Bonds22

About 6-bromohexyl prop-2-enoate;6-[4-[(E)-2-cyano-1-isocyano-2-(4-methoxyphenyl)ethenyl]phenoxy]hexyl prop-2-enoate;(E)-3-(4-hydroxyphenyl)-3-isocyano-2-(4-methoxyphenyl)prop-2-enenitrile;methane

6-bromohexyl prop-2-enoate;6-[4-[(E)-2-cyano-1-isocyano-2-(4-methoxyphenyl)ethenyl]phenoxy]hexyl prop-2-enoate;(E)-3-(4-hydroxyphenyl)-3-isocyano-2-(4-methoxyphenyl)prop-2-enenitrile;methane (PubChem CID 158665211) has the molecular formula C55H65BrN4O8 and a molecular weight of 990.05 g/mol. Its IUPAC name is 6-bromohexyl prop-2-enoate;6-[4-[(E)-2-cyano-1-isocyano-2-(4-methoxyphenyl)ethenyl]phenoxy]hexyl prop-2-enoate;(E)-3-(4-hydroxyphenyl)-3-isocyano-2-(4-methoxyphenyl)prop-2-enenitrile;methane.

Molecular Properties

Compound Name6-bromohexyl prop-2-enoate;6-[4-[(E)-2-cyano-1-isocyano-2-(4-methoxyphenyl)ethenyl]phenoxy]hexyl prop-2-enoate;(E)-3-(4-hydroxyphenyl)-3-isocyano-2-(4-methoxyphenyl)prop-2-enenitrile;methane
PubChem CID158665211
Molecular FormulaC55H65BrN4O8
Molecular Weight990.05 g/mol
Exact Mass988.40
IUPAC Name6-bromohexyl prop-2-enoate;6-[4-[(E)-2-cyano-1-isocyano-2-(4-methoxyphenyl)ethenyl]phenoxy]hexyl prop-2-enoate;(E)-3-(4-hydroxyphenyl)-3-isocyano-2-(4-methoxyphenyl)prop-2-enenitrile;methane
SMILESC.C.C.C=CC(=O)OCCCCCCBr.[C-]#[N+]/C(=C(/C#N)c1ccc(OC)cc1)c1ccc(O)cc1.[C-]#[N+]/C(=C(/C#N)c1ccc(OC)cc1)c1ccc(OCCCCCCOC(=O)C=C)cc1
InChIInChI=1S/C26H26N2O4.C17H12N2O2.C9H15BrO2.3CH4/c1-4-25(29)32-18-8-6-5-7-17-31-23-15-11-21(12-16-23)26(28-2)24(19-27)20-9-13-22(30-3)14-10-20;1-19-17(13-3-7-14(20)8-4-13)16(11-18)12-5-9-15(21-2)10-6-12;1-2-9(11)12-8-6-4-3-5-7-10;;;/h4,9-16H,1,5-8,17-18H2,3H3;3-10,20H,2H3;2H,1,3-8H2;3*1H4/b26-24-;17-16-;;;;
InChIKeyIDGNHDHQUBDALR-KMQHOBKCSA-N
XLogP13.97
TPSA156.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.05
LogP ≤ 513.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-bromohexyl prop-2-enoate;6-[4-[(E)-2-cyano-1-isocyano-2-(4-methoxyphenyl)ethenyl]phenoxy]hexyl prop-2-enoate;(E)-3-(4-hydroxyphenyl)-3-isocyano-2-(4-methoxyphenyl)prop-2-enenitrile;methane with MolForge

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Related Compounds

4-(4-hydroxyphenoxy)butyl prop-2-enoate
CID 20566713
(4-methoxyanilino) 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 88609531
4-methoxyaniline;4-(5-prop-2-enoyloxypentoxy)benzoic acid
CID 70364014
3-[4-[(E)-2-cyano-2-(4-ethoxyphenyl)-1-isocyanoethenyl]phenoxy]propyl 2-methylprop-2-enoate
CID 59728726
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(6-bromohexoxy)phenyl]benzoate
CID 102233914
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
2-[4-(4-methoxybenzoyl)phenoxy]ethyl prop-2-enoate
CID 67393291
4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550
3-[4-(4-hydroxyphenyl)phenoxy]propyl prop-2-enoate
CID 144554090
[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethyl]phenyl] 4-hydroxybenzoate
CID 90048613
8-[4-(4-cyanophenyl)phenoxy]octyl prop-2-enoate
CID 67732032
7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate
CID 67732052

Frequently Asked Questions

What is the IUPAC name of 6-bromohexyl prop-2-enoate;6-[4-[(E)-2-cyano-1-isocyano-2-(4-methoxyphenyl)ethenyl]phenoxy]hexyl prop-2-enoate;(E)-3-(4-hydroxyphenyl)-3-isocyano-2-(4-methoxyphenyl)prop-2-enenitrile;methane?
The IUPAC name of 6-bromohexyl prop-2-enoate;6-[4-[(E)-2-cyano-1-isocyano-2-(4-methoxyphenyl)ethenyl]phenoxy]hexyl prop-2-enoate;(E)-3-(4-hydroxyphenyl)-3-isocyano-2-(4-methoxyphenyl)prop-2-enenitrile;methane (CID 158665211) is 6-bromohexyl prop-2-enoate;6-[4-[(E)-2-cyano-1-isocyano-2-(4-methoxyphenyl)ethenyl]phenoxy]hexyl prop-2-enoate;(E)-3-(4-hydroxyphenyl)-3-isocyano-2-(4-methoxyphenyl)prop-2-enenitrile;methane.
What is the SMILES notation for 6-bromohexyl prop-2-enoate;6-[4-[(E)-2-cyano-1-isocyano-2-(4-methoxyphenyl)ethenyl]phenoxy]hexyl prop-2-enoate;(E)-3-(4-hydroxyphenyl)-3-isocyano-2-(4-methoxyphenyl)prop-2-enenitrile;methane?
The canonical SMILES for 6-bromohexyl prop-2-enoate;6-[4-[(E)-2-cyano-1-isocyano-2-(4-methoxyphenyl)ethenyl]phenoxy]hexyl prop-2-enoate;(E)-3-(4-hydroxyphenyl)-3-isocyano-2-(4-methoxyphenyl)prop-2-enenitrile;methane is C.C.C.C=CC(=O)OCCCCCCBr.[C-]#[N+]/C(=C(/C#N)c1ccc(OC)cc1)c1ccc(O)cc1.[C-]#[N+]/C(=C(/C#N)c1ccc(OC)cc1)c1ccc(OCCCCCCOC(=O)C=C)cc1.
What is the InChIKey of 6-bromohexyl prop-2-enoate;6-[4-[(E)-2-cyano-1-isocyano-2-(4-methoxyphenyl)ethenyl]phenoxy]hexyl prop-2-enoate;(E)-3-(4-hydroxyphenyl)-3-isocyano-2-(4-methoxyphenyl)prop-2-enenitrile;methane?
The InChIKey is IDGNHDHQUBDALR-KMQHOBKCSA-N. The full InChI is InChI=1S/C26H26N2O4.C17H12N2O2.C9H15BrO2.3CH4/c1-4-25(29)32-18-8-6-5-7-17-31-23-15-11-21(12-16-23)26(28-2)24(19-27)20-9-13-22(30-3)14-10-20;1-19-17(13-3-7-14(20)8-4-13)16(11-18)12-5-9-15(21-2)10-6-12;1-2-9(11)12-8-6-4-3-5-7-10;;;/h4,9-16H,1,5-8,17-18H2,3H3;3-10,20H,2H3;2H,1,3-8H2;3*1H4/b26-24-;17-16-;;;;.
What are the key properties of 6-bromohexyl prop-2-enoate;6-[4-[(E)-2-cyano-1-isocyano-2-(4-methoxyphenyl)ethenyl]phenoxy]hexyl prop-2-enoate;(E)-3-(4-hydroxyphenyl)-3-isocyano-2-(4-methoxyphenyl)prop-2-enenitrile;methane?
6-bromohexyl prop-2-enoate;6-[4-[(E)-2-cyano-1-isocyano-2-(4-methoxyphenyl)ethenyl]phenoxy]hexyl prop-2-enoate;(E)-3-(4-hydroxyphenyl)-3-isocyano-2-(4-methoxyphenyl)prop-2-enenitrile;methane has a molecular weight of 990.05 g/mol, XLogP of 13.97, 22 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromohexyl prop-2-enoate;6-[4-[(E)-2-cyano-1-isocyano-2-(4-methoxyphenyl)ethenyl]phenoxy]hexyl prop-2-enoate;(E)-3-(4-hydroxyphenyl)-3-isocyano-2-(4-methoxyphenyl)prop-2-enenitrile;methane is sourced from PubChem (CID 158665211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).