1-O-[2-[4-[(E)-2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]ethenyl]phenoxy]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate

C29H32N2O5S — CID 58771515

IUPAC1-O-[2-[4-[(E)-2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]ethenyl]phenoxy]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate
SMILES[C-]#[N+]/C(C#N)=C\c1ccc(/C=C/c2ccc(OCCOC(=O)C(C)(C)CC(C)(CC)C(=O)OC)cc2)s1
InChIInChI=1S/C29H32N2O5S/c1-7-29(4,27(33)34-6)20-28(2,3)26(32)36-17-16-35-23-11-8-21(9-12-23)10-13-24-14-15-25(37-24)18-22(19-30)31-5/h8-15,18H,7,16-17,20H2,1-4,6H3/b13-10+,22-18-
InChIKeyZJQBCVIVNWDUOA-UQFKYPQTSA-N
MW520.65 g/mol
LogP6.63
Rot. Bonds12

About 1-O-[2-[4-[(E)-2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]ethenyl]phenoxy]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate

1-O-[2-[4-[(E)-2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]ethenyl]phenoxy]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate (PubChem CID 58771515) has the molecular formula C29H32N2O5S and a molecular weight of 520.65 g/mol. Its IUPAC name is 1-O-[2-[4-[(E)-2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]ethenyl]phenoxy]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-[2-[4-[(E)-2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]ethenyl]phenoxy]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate
PubChem CID58771515
Molecular FormulaC29H32N2O5S
Molecular Weight520.65 g/mol
Exact Mass520.20
IUPAC Name1-O-[2-[4-[(E)-2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]ethenyl]phenoxy]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate
SMILES[C-]#[N+]/C(C#N)=C\c1ccc(/C=C/c2ccc(OCCOC(=O)C(C)(C)CC(C)(CC)C(=O)OC)cc2)s1
InChIInChI=1S/C29H32N2O5S/c1-7-29(4,27(33)34-6)20-28(2,3)26(32)36-17-16-35-23-11-8-21(9-12-23)10-13-24-14-15-25(37-24)18-22(19-30)31-5/h8-15,18H,7,16-17,20H2,1-4,6H3/b13-10+,22-18-
InChIKeyZJQBCVIVNWDUOA-UQFKYPQTSA-N
XLogP6.63
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.65
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-O-[2-[4-(2,2-dicyano-1-isocyanoethenyl)-N-ethylanilino]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate;1-O-[2-[N-ethyl-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate;methane;1-O-methyl 5-O-[2-[4-[(4-methylsulfonylphenyl)diazenyl]phenoxy]ethyl] 2-ethyl-2,4,4-trimethylpentanedioate;1-O-methyl 5-O-[2-[4-[(4-nitrophenyl)diazenyl]phenoxy]ethyl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 157224647
1-O-methyl 5-O-[2-(2,2,2-tribromoacetyl)oxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 20741150
1-O-[2-(2-hydroxyethoxy)ethyl] 5-O-[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 155639531
1-O-[2-(4-benzoylphenoxy)ethyl] 5-O-(thiiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 175630871
1-O-[2-[4-(4-methylphenyl)iodanuidylphenoxy]ethyl] 5-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 59061654
(4-methylphenyl)-[4-[2-[2,2,4-trimethyl-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxycarbonyl)hexanoyl]oxyethoxy]phenyl]iodanium
CID 20582206
(E)-3-[4-[6-(2,2-dimethylbutanoyloxy)hexoxy]phenyl]prop-2-enoic acid
CID 89449626
1-O-but-3-enyl 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 58112337
1-O-methyl 5-O-[4-[3-(4-phenylphenyl)prop-2-enoyloxy]phenyl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 76628888
1-O-[2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl] 5-O-[6-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]hexyl] 4-ethyl-2,2,4-trimethylpentanedioate;1-O-[2-[4-[(4-cyanophenyl)diazenyl]phenoxy]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 90710905
(Z)-3-[5-[(E)-2-[4-[4-[(E)-2-[5-[(Z)-2-cyanoprop-1-enyl]thiophen-2-yl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]thiophen-2-yl]-2-methylprop-2-enenitrile
CID 144600409
2-[4-(2-isocyano-3-methoxy-3-oxoprop-1-enyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 76604049

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[4-[(E)-2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]ethenyl]phenoxy]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate?
The IUPAC name of 1-O-[2-[4-[(E)-2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]ethenyl]phenoxy]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate (CID 58771515) is 1-O-[2-[4-[(E)-2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]ethenyl]phenoxy]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-[2-[4-[(E)-2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]ethenyl]phenoxy]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate?
The canonical SMILES for 1-O-[2-[4-[(E)-2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]ethenyl]phenoxy]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate is [C-]#[N+]/C(C#N)=C\c1ccc(/C=C/c2ccc(OCCOC(=O)C(C)(C)CC(C)(CC)C(=O)OC)cc2)s1.
What is the InChIKey of 1-O-[2-[4-[(E)-2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]ethenyl]phenoxy]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate?
The InChIKey is ZJQBCVIVNWDUOA-UQFKYPQTSA-N. The full InChI is InChI=1S/C29H32N2O5S/c1-7-29(4,27(33)34-6)20-28(2,3)26(32)36-17-16-35-23-11-8-21(9-12-23)10-13-24-14-15-25(37-24)18-22(19-30)31-5/h8-15,18H,7,16-17,20H2,1-4,6H3/b13-10+,22-18-.
What are the key properties of 1-O-[2-[4-[(E)-2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]ethenyl]phenoxy]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate?
1-O-[2-[4-[(E)-2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]ethenyl]phenoxy]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate has a molecular weight of 520.65 g/mol, XLogP of 6.63, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[4-[(E)-2-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]ethenyl]phenoxy]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate is sourced from PubChem (CID 58771515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).