ethyl 2-[[1,3-dibutyl-4,6-dioxo-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-diazinan-2-ylidene]amino]benzoate

C40H40N4O4 — CID 58587358

IUPACethyl 2-[[1,3-dibutyl-4,6-dioxo-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-diazinan-2-ylidene]amino]benzoate
SMILESCCCCN1C(=O)C(=Cc2ccc3c(c2)c2ccccc2n3-c2ccccc2)C(=O)N(CCCC)C1=Nc1ccccc1C(=O)OCC
InChIInChI=1S/C40H40N4O4/c1-4-7-24-42-37(45)33(38(46)43(25-8-5-2)40(42)41-34-20-14-12-19-31(34)39(47)48-6-3)27-28-22-23-36-32(26-28)30-18-13-15-21-35(30)44(36)29-16-10-9-11-17-29/h9-23,26-27H,4-8,24-25H2,1-3H3/b33-27-,41-40+
InChIKeyWYCCLZMVJCUCQX-QYEUCGQGSA-N
MW640.78 g/mol
LogP8.30
Rot. Bonds11

About ethyl 2-[[1,3-dibutyl-4,6-dioxo-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-diazinan-2-ylidene]amino]benzoate

ethyl 2-[[1,3-dibutyl-4,6-dioxo-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-diazinan-2-ylidene]amino]benzoate (PubChem CID 58587358) has the molecular formula C40H40N4O4 and a molecular weight of 640.78 g/mol. Its IUPAC name is ethyl 2-[[1,3-dibutyl-4,6-dioxo-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-diazinan-2-ylidene]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[1,3-dibutyl-4,6-dioxo-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-diazinan-2-ylidene]amino]benzoate
PubChem CID58587358
Molecular FormulaC40H40N4O4
Molecular Weight640.78 g/mol
Exact Mass640.30
IUPAC Nameethyl 2-[[1,3-dibutyl-4,6-dioxo-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-diazinan-2-ylidene]amino]benzoate
SMILESCCCCN1C(=O)C(=Cc2ccc3c(c2)c2ccccc2n3-c2ccccc2)C(=O)N(CCCC)C1=Nc1ccccc1C(=O)OCC
InChIInChI=1S/C40H40N4O4/c1-4-7-24-42-37(45)33(38(46)43(25-8-5-2)40(42)41-34-20-14-12-19-31(34)39(47)48-6-3)27-28-22-23-36-32(26-28)30-18-13-15-21-35(30)44(36)29-16-10-9-11-17-29/h9-23,26-27H,4-8,24-25H2,1-3H3/b33-27-,41-40+
InChIKeyWYCCLZMVJCUCQX-QYEUCGQGSA-N
XLogP8.30
TPSA84.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.78
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1,3-dibutyl-4,6-dioxo-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-diazinan-2-ylidene]amino]benzoate?
The IUPAC name of ethyl 2-[[1,3-dibutyl-4,6-dioxo-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-diazinan-2-ylidene]amino]benzoate (CID 58587358) is ethyl 2-[[1,3-dibutyl-4,6-dioxo-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-diazinan-2-ylidene]amino]benzoate.
What is the SMILES notation for ethyl 2-[[1,3-dibutyl-4,6-dioxo-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-diazinan-2-ylidene]amino]benzoate?
The canonical SMILES for ethyl 2-[[1,3-dibutyl-4,6-dioxo-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-diazinan-2-ylidene]amino]benzoate is CCCCN1C(=O)C(=Cc2ccc3c(c2)c2ccccc2n3-c2ccccc2)C(=O)N(CCCC)C1=Nc1ccccc1C(=O)OCC.
What is the InChIKey of ethyl 2-[[1,3-dibutyl-4,6-dioxo-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-diazinan-2-ylidene]amino]benzoate?
The InChIKey is WYCCLZMVJCUCQX-QYEUCGQGSA-N. The full InChI is InChI=1S/C40H40N4O4/c1-4-7-24-42-37(45)33(38(46)43(25-8-5-2)40(42)41-34-20-14-12-19-31(34)39(47)48-6-3)27-28-22-23-36-32(26-28)30-18-13-15-21-35(30)44(36)29-16-10-9-11-17-29/h9-23,26-27H,4-8,24-25H2,1-3H3/b33-27-,41-40+.
What are the key properties of ethyl 2-[[1,3-dibutyl-4,6-dioxo-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-diazinan-2-ylidene]amino]benzoate?
ethyl 2-[[1,3-dibutyl-4,6-dioxo-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-diazinan-2-ylidene]amino]benzoate has a molecular weight of 640.78 g/mol, XLogP of 8.30, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1,3-dibutyl-4,6-dioxo-5-[(9-phenylcarbazol-3-yl)methylidene]-1,3-diazinan-2-ylidene]amino]benzoate is sourced from PubChem (CID 58587358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).