[4-[(Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl] (E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate

C40H36N2O10 — CID 58444513

IUPAC[4-[(Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl] (E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate
SMILES[C-]#[N+]/C(=C\c1ccc(OCCCCOC(=O)C=C)cc1)C(=O)Oc1ccc(OC(=O)/C(C#N)=C/c2ccc(OCCCCOC(=O)C=C)cc2)cc1
InChIInChI=1S/C40H36N2O10/c1-4-37(43)49-24-8-6-22-47-32-14-10-29(11-15-32)26-31(28-41)39(45)51-34-18-20-35(21-19-34)52-40(46)36(42-3)27-30-12-16-33(17-13-30)48-23-7-9-25-50-38(44)5-2/h4-5,10-21,26-27H,1-2,6-9,22-25H2/b31-26+,36-27-
InChIKeyPNRUFITZSNSHGY-SCJUXTSHSA-N
MW704.73 g/mol
LogP6.84
Rot. Bonds20

About [4-[(Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl] (E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate

[4-[(Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl] (E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate (PubChem CID 58444513) has the molecular formula C40H36N2O10 and a molecular weight of 704.73 g/mol. Its IUPAC name is [4-[(Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl] (E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[4-[(Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl] (E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate
PubChem CID58444513
Molecular FormulaC40H36N2O10
Molecular Weight704.73 g/mol
Exact Mass704.24
IUPAC Name[4-[(Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl] (E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate
SMILES[C-]#[N+]/C(=C\c1ccc(OCCCCOC(=O)C=C)cc1)C(=O)Oc1ccc(OC(=O)/C(C#N)=C/c2ccc(OCCCCOC(=O)C=C)cc2)cc1
InChIInChI=1S/C40H36N2O10/c1-4-37(43)49-24-8-6-22-47-32-14-10-29(11-15-32)26-31(28-41)39(45)51-34-18-20-35(21-19-34)52-40(46)36(42-3)27-30-12-16-33(17-13-30)48-23-7-9-25-50-38(44)5-2/h4-5,10-21,26-27H,1-2,6-9,22-25H2/b31-26+,36-27-
InChIKeyPNRUFITZSNSHGY-SCJUXTSHSA-N
XLogP6.84
TPSA151.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.73
LogP ≤ 56.84
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': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl] (E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

(Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid
CID 58444443
[(3S,6R)-6-[4-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoate
CID 170327506
[5-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]sulfanylfuran-2-yl] (E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate
CID 88902137
[2-methyl-4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl] (Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate
CID 58444516
4-[4-[(E)-2-(4-cyanophenyl)ethenyl]phenoxy]butyl prop-2-enoate
CID 20615357
(4-propan-2-ylphenyl) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate
CID 2792690
12-(4-formylphenoxy)dodecyl prop-2-enoate
CID 174341299
ethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate
CID 170874354
7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate
CID 67732052
8-[4-(4-cyanophenyl)phenoxy]octyl prop-2-enoate
CID 67732032
4-(4-hydroxyphenoxy)butyl prop-2-enoate
CID 20566713
(Z)-3-(4-butoxyphenyl)-2-cyanoprop-2-enamide
CID 2198362

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl] (E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate?
The IUPAC name of [4-[(Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl] (E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate (CID 58444513) is [4-[(Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl] (E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [4-[(Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl] (E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate?
The canonical SMILES for [4-[(Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl] (E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate is [C-]#[N+]/C(=C\c1ccc(OCCCCOC(=O)C=C)cc1)C(=O)Oc1ccc(OC(=O)/C(C#N)=C/c2ccc(OCCCCOC(=O)C=C)cc2)cc1.
What is the InChIKey of [4-[(Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl] (E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate?
The InChIKey is PNRUFITZSNSHGY-SCJUXTSHSA-N. The full InChI is InChI=1S/C40H36N2O10/c1-4-37(43)49-24-8-6-22-47-32-14-10-29(11-15-32)26-31(28-41)39(45)51-34-18-20-35(21-19-34)52-40(46)36(42-3)27-30-12-16-33(17-13-30)48-23-7-9-25-50-38(44)5-2/h4-5,10-21,26-27H,1-2,6-9,22-25H2/b31-26+,36-27-.
What are the key properties of [4-[(Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl] (E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate?
[4-[(Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl] (E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate has a molecular weight of 704.73 g/mol, XLogP of 6.84, 20 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl] (E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 58444513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).