2,3-bis[[(2Z,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoyl]oxy]propyl (2Z,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoate

C45H38N6O9 — CID 58814463

IUPAC2,3-bis[[(2Z,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoyl]oxy]propyl (2Z,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoate
SMILESCC(=O)N(/C=C/C=C(/C#N)C(=O)OCC(COC(=O)/C(C#N)=C\C=C\N(C(C)=O)c1ccccc1)OC(=O)/C(C#N)=C\C=C\N(C(C)=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C45H38N6O9/c1-33(52)49(39-19-7-4-8-20-39)25-13-16-36(28-46)43(55)58-31-42(60-45(57)38(30-48)18-15-27-51(35(3)54)41-23-11-6-12-24-41)32-59-44(56)37(29-47)17-14-26-50(34(2)53)40-21-9-5-10-22-40/h4-27,42H,31-32H2,1-3H3/b25-13+,26-14+,27-15+,36-16-,37-17-,38-18-
InChIKeyRSLFKTYGEBDYHU-ZQSPFUHOSA-N
MW806.83 g/mol
LogP6.03
Rot. Bonds17

About 2,3-bis[[(2Z,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoyl]oxy]propyl (2Z,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoate

2,3-bis[[(2Z,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoyl]oxy]propyl (2Z,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoate (PubChem CID 58814463) has the molecular formula C45H38N6O9 and a molecular weight of 806.83 g/mol. Its IUPAC name is 2,3-bis[[(2Z,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoyl]oxy]propyl (2Z,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoate.

Molecular Properties

Compound Name2,3-bis[[(2Z,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoyl]oxy]propyl (2Z,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoate
PubChem CID58814463
Molecular FormulaC45H38N6O9
Molecular Weight806.83 g/mol
Exact Mass806.27
IUPAC Name2,3-bis[[(2Z,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoyl]oxy]propyl (2Z,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoate
SMILESCC(=O)N(/C=C/C=C(/C#N)C(=O)OCC(COC(=O)/C(C#N)=C\C=C\N(C(C)=O)c1ccccc1)OC(=O)/C(C#N)=C\C=C\N(C(C)=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C45H38N6O9/c1-33(52)49(39-19-7-4-8-20-39)25-13-16-36(28-46)43(55)58-31-42(60-45(57)38(30-48)18-15-27-51(35(3)54)41-23-11-6-12-24-41)32-59-44(56)37(29-47)17-14-26-50(34(2)53)40-21-9-5-10-22-40/h4-27,42H,31-32H2,1-3H3/b25-13+,26-14+,27-15+,36-16-,37-17-,38-18-
InChIKeyRSLFKTYGEBDYHU-ZQSPFUHOSA-N
XLogP6.03
TPSA211.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.83
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[(2Z,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoyl]oxy]propyl (2Z,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoate?
The IUPAC name of 2,3-bis[[(2Z,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoyl]oxy]propyl (2Z,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoate (CID 58814463) is 2,3-bis[[(2Z,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoyl]oxy]propyl (2Z,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoate.
What is the SMILES notation for 2,3-bis[[(2Z,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoyl]oxy]propyl (2Z,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoate?
The canonical SMILES for 2,3-bis[[(2Z,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoyl]oxy]propyl (2Z,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoate is CC(=O)N(/C=C/C=C(/C#N)C(=O)OCC(COC(=O)/C(C#N)=C\C=C\N(C(C)=O)c1ccccc1)OC(=O)/C(C#N)=C\C=C\N(C(C)=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2,3-bis[[(2Z,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoyl]oxy]propyl (2Z,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoate?
The InChIKey is RSLFKTYGEBDYHU-ZQSPFUHOSA-N. The full InChI is InChI=1S/C45H38N6O9/c1-33(52)49(39-19-7-4-8-20-39)25-13-16-36(28-46)43(55)58-31-42(60-45(57)38(30-48)18-15-27-51(35(3)54)41-23-11-6-12-24-41)32-59-44(56)37(29-47)17-14-26-50(34(2)53)40-21-9-5-10-22-40/h4-27,42H,31-32H2,1-3H3/b25-13+,26-14+,27-15+,36-16-,37-17-,38-18-.
What are the key properties of 2,3-bis[[(2Z,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoyl]oxy]propyl (2Z,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoate?
2,3-bis[[(2Z,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoyl]oxy]propyl (2Z,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoate has a molecular weight of 806.83 g/mol, XLogP of 6.03, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[(2Z,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoyl]oxy]propyl (2Z,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoate is sourced from PubChem (CID 58814463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).