(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(3-chlorobenzoyl)phenyl]methylidene]piperazine-2,5-dione

C26H23ClN4O3 — CID 53308157

IUPAC(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(3-chlorobenzoyl)phenyl]methylidene]piperazine-2,5-dione
SMILESCC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccc(C(=O)c3cccc(Cl)c3)c2)[nH]c1=O
InChIInChI=1S/C26H23ClN4O3/c1-26(2,3)23-19(28-14-29-23)13-21-25(34)30-20(24(33)31-21)11-15-6-4-7-16(10-15)22(32)17-8-5-9-18(27)12-17/h4-14H,1-3H3,(H,28,29)(H,30,34)(H,31,33)/b20-11-,21-13-
InChIKeyADUIHCBPSVKUNR-LGKWVNEISA-N
MW474.95 g/mol
LogP2.63
Rot. Bonds4

About (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(3-chlorobenzoyl)phenyl]methylidene]piperazine-2,5-dione

(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(3-chlorobenzoyl)phenyl]methylidene]piperazine-2,5-dione (PubChem CID 53308157) has the molecular formula C26H23ClN4O3 and a molecular weight of 474.95 g/mol. Its IUPAC name is (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(3-chlorobenzoyl)phenyl]methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(3-chlorobenzoyl)phenyl]methylidene]piperazine-2,5-dione
PubChem CID53308157
Molecular FormulaC26H23ClN4O3
Molecular Weight474.95 g/mol
Exact Mass474.15
IUPAC Name(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(3-chlorobenzoyl)phenyl]methylidene]piperazine-2,5-dione
SMILESCC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccc(C(=O)c3cccc(Cl)c3)c2)[nH]c1=O
InChIInChI=1S/C26H23ClN4O3/c1-26(2,3)23-19(28-14-29-23)13-21-25(34)30-20(24(33)31-21)11-15-6-4-7-16(10-15)22(32)17-8-5-9-18(27)12-17/h4-14H,1-3H3,(H,28,29)(H,30,34)(H,31,33)/b20-11-,21-13-
InChIKeyADUIHCBPSVKUNR-LGKWVNEISA-N
XLogP2.63
TPSA111.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.95
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(3-chlorobenzoyl)phenyl]methylidene]piperazine-2,5-dione?
The IUPAC name of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(3-chlorobenzoyl)phenyl]methylidene]piperazine-2,5-dione (CID 53308157) is (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(3-chlorobenzoyl)phenyl]methylidene]piperazine-2,5-dione.
What is the SMILES notation for (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(3-chlorobenzoyl)phenyl]methylidene]piperazine-2,5-dione?
The canonical SMILES for (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(3-chlorobenzoyl)phenyl]methylidene]piperazine-2,5-dione is CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccc(C(=O)c3cccc(Cl)c3)c2)[nH]c1=O.
What is the InChIKey of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(3-chlorobenzoyl)phenyl]methylidene]piperazine-2,5-dione?
The InChIKey is ADUIHCBPSVKUNR-LGKWVNEISA-N. The full InChI is InChI=1S/C26H23ClN4O3/c1-26(2,3)23-19(28-14-29-23)13-21-25(34)30-20(24(33)31-21)11-15-6-4-7-16(10-15)22(32)17-8-5-9-18(27)12-17/h4-14H,1-3H3,(H,28,29)(H,30,34)(H,31,33)/b20-11-,21-13-.
What are the key properties of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(3-chlorobenzoyl)phenyl]methylidene]piperazine-2,5-dione?
(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(3-chlorobenzoyl)phenyl]methylidene]piperazine-2,5-dione has a molecular weight of 474.95 g/mol, XLogP of 2.63, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(3-chlorobenzoyl)phenyl]methylidene]piperazine-2,5-dione is sourced from PubChem (CID 53308157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).