[2-cyano-3-isocyano-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate

C36H32N2O10 — CID 170657657

IUPAC[2-cyano-3-isocyano-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
SMILES[C-]#[N+]c1c(OC(=O)c2ccc(OCCCCOC(=O)C=C)cc2)ccc(OC(=O)c2ccc(OCCCCOC(=O)C=C)cc2)c1C#N
InChIInChI=1S/C36H32N2O10/c1-4-32(39)45-22-8-6-20-43-27-14-10-25(11-15-27)35(41)47-30-18-19-31(34(38-3)29(30)24-37)48-36(42)26-12-16-28(17-13-26)44-21-7-9-23-46-33(40)5-2/h4-5,10-19H,1-2,6-9,20-23H2
InChIKeyWEYICWKVTCRFQW-UHFFFAOYSA-N
MW652.66 g/mol
LogP6.32
Rot. Bonds18

About [2-cyano-3-isocyano-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate

[2-cyano-3-isocyano-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate (PubChem CID 170657657) has the molecular formula C36H32N2O10 and a molecular weight of 652.66 g/mol. Its IUPAC name is [2-cyano-3-isocyano-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate.

Molecular Properties

Compound Name[2-cyano-3-isocyano-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
PubChem CID170657657
Molecular FormulaC36H32N2O10
Molecular Weight652.66 g/mol
Exact Mass652.21
IUPAC Name[2-cyano-3-isocyano-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
SMILES[C-]#[N+]c1c(OC(=O)c2ccc(OCCCCOC(=O)C=C)cc2)ccc(OC(=O)c2ccc(OCCCCOC(=O)C=C)cc2)c1C#N
InChIInChI=1S/C36H32N2O10/c1-4-32(39)45-22-8-6-20-43-27-14-10-25(11-15-27)35(41)47-30-18-19-31(34(38-3)29(30)24-37)48-36(42)26-12-16-28(17-13-26)44-21-7-9-23-46-33(40)5-2/h4-5,10-19H,1-2,6-9,20-23H2
InChIKeyWEYICWKVTCRFQW-UHFFFAOYSA-N
XLogP6.32
TPSA151.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500652.66
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[2-cyano-3-isocyano-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 59582828
[4-[4-cyano-2-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 18979510
[2,3-difluoro-4-[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxyphenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 158987086
(4-cyanophenyl) 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 59768911
(2-cyanophenyl) 4-[4-(5-prop-2-enoyloxypentoxy)phenyl]benzoate
CID 22445802
[4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59748502
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 23355747
[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 58776450
[3-fluoro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 89154465
[3-cyano-2-isocyano-4-[[4-(prop-2-enoyloxymethyl)phenoxy]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;[4-[4-(2-hexoxypropoxy)phenyl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate;methane
CID 160958743
[2,5-difluoro-4-[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxyphenyl] 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 159974133

Frequently Asked Questions

What is the IUPAC name of [2-cyano-3-isocyano-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The IUPAC name of [2-cyano-3-isocyano-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate (CID 170657657) is [2-cyano-3-isocyano-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate.
What is the SMILES notation for [2-cyano-3-isocyano-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The canonical SMILES for [2-cyano-3-isocyano-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate is [C-]#[N+]c1c(OC(=O)c2ccc(OCCCCOC(=O)C=C)cc2)ccc(OC(=O)c2ccc(OCCCCOC(=O)C=C)cc2)c1C#N.
What is the InChIKey of [2-cyano-3-isocyano-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The InChIKey is WEYICWKVTCRFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N2O10/c1-4-32(39)45-22-8-6-20-43-27-14-10-25(11-15-27)35(41)47-30-18-19-31(34(38-3)29(30)24-37)48-36(42)26-12-16-28(17-13-26)44-21-7-9-23-46-33(40)5-2/h4-5,10-19H,1-2,6-9,20-23H2.
What are the key properties of [2-cyano-3-isocyano-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
[2-cyano-3-isocyano-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate has a molecular weight of 652.66 g/mol, XLogP of 6.32, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-3-isocyano-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate is sourced from PubChem (CID 170657657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).