(3Z,6Z)-3-[(E)-3-(3-benzoylphenyl)prop-2-enylidene]-6-[(E)-3-(5-tert-butyl-1H-imidazol-4-yl)prop-2-enylidene]piperazine-2,5-dione

C30H28N4O3 — CID 142321569

IUPAC(3Z,6Z)-3-[(E)-3-(3-benzoylphenyl)prop-2-enylidene]-6-[(E)-3-(5-tert-butyl-1H-imidazol-4-yl)prop-2-enylidene]piperazine-2,5-dione
SMILESCC(C)(C)c1[nH]cnc1/C=C/C=c1\[nH]c(=O)/c(=C/C=C/c2cccc(C(=O)c3ccccc3)c2)[nH]c1=O
InChIInChI=1S/C30H28N4O3/c1-30(2,3)27-23(31-19-32-27)15-9-17-25-29(37)33-24(28(36)34-25)16-8-11-20-10-7-14-22(18-20)26(35)21-12-5-4-6-13-21/h4-19H,1-3H3,(H,31,32)(H,33,37)(H,34,36)/b11-8+,15-9+,24-16-,25-17-
InChIKeyKGKWHVSBFBMQNO-MEHVLWEXSA-N
MW492.58 g/mol
LogP3.30
Rot. Bonds6

About (3Z,6Z)-3-[(E)-3-(3-benzoylphenyl)prop-2-enylidene]-6-[(E)-3-(5-tert-butyl-1H-imidazol-4-yl)prop-2-enylidene]piperazine-2,5-dione

(3Z,6Z)-3-[(E)-3-(3-benzoylphenyl)prop-2-enylidene]-6-[(E)-3-(5-tert-butyl-1H-imidazol-4-yl)prop-2-enylidene]piperazine-2,5-dione (PubChem CID 142321569) has the molecular formula C30H28N4O3 and a molecular weight of 492.58 g/mol. Its IUPAC name is (3Z,6Z)-3-[(E)-3-(3-benzoylphenyl)prop-2-enylidene]-6-[(E)-3-(5-tert-butyl-1H-imidazol-4-yl)prop-2-enylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name(3Z,6Z)-3-[(E)-3-(3-benzoylphenyl)prop-2-enylidene]-6-[(E)-3-(5-tert-butyl-1H-imidazol-4-yl)prop-2-enylidene]piperazine-2,5-dione
PubChem CID142321569
Molecular FormulaC30H28N4O3
Molecular Weight492.58 g/mol
Exact Mass492.22
IUPAC Name(3Z,6Z)-3-[(E)-3-(3-benzoylphenyl)prop-2-enylidene]-6-[(E)-3-(5-tert-butyl-1H-imidazol-4-yl)prop-2-enylidene]piperazine-2,5-dione
SMILESCC(C)(C)c1[nH]cnc1/C=C/C=c1\[nH]c(=O)/c(=C/C=C/c2cccc(C(=O)c3ccccc3)c2)[nH]c1=O
InChIInChI=1S/C30H28N4O3/c1-30(2,3)27-23(31-19-32-27)15-9-17-25-29(37)33-24(28(36)34-25)16-8-11-20-10-7-14-22(18-20)26(35)21-12-5-4-6-13-21/h4-19H,1-3H3,(H,31,32)(H,33,37)(H,34,36)/b11-8+,15-9+,24-16-,25-17-
InChIKeyKGKWHVSBFBMQNO-MEHVLWEXSA-N
XLogP3.30
TPSA111.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3Z,6Z)-3-[(E)-3-(3-benzoylphenyl)prop-2-enylidene]-6-[(E)-3-(5-tert-butyl-1H-imidazol-4-yl)prop-2-enylidene]piperazine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,6Z)-3-[(E)-3-(3-benzoylphenyl)prop-2-enylidene]-6-[(E)-3-(5-tert-butyl-1H-imidazol-4-yl)prop-2-enylidene]piperazine-2,5-dione?
The IUPAC name of (3Z,6Z)-3-[(E)-3-(3-benzoylphenyl)prop-2-enylidene]-6-[(E)-3-(5-tert-butyl-1H-imidazol-4-yl)prop-2-enylidene]piperazine-2,5-dione (CID 142321569) is (3Z,6Z)-3-[(E)-3-(3-benzoylphenyl)prop-2-enylidene]-6-[(E)-3-(5-tert-butyl-1H-imidazol-4-yl)prop-2-enylidene]piperazine-2,5-dione.
What is the SMILES notation for (3Z,6Z)-3-[(E)-3-(3-benzoylphenyl)prop-2-enylidene]-6-[(E)-3-(5-tert-butyl-1H-imidazol-4-yl)prop-2-enylidene]piperazine-2,5-dione?
The canonical SMILES for (3Z,6Z)-3-[(E)-3-(3-benzoylphenyl)prop-2-enylidene]-6-[(E)-3-(5-tert-butyl-1H-imidazol-4-yl)prop-2-enylidene]piperazine-2,5-dione is CC(C)(C)c1[nH]cnc1/C=C/C=c1\[nH]c(=O)/c(=C/C=C/c2cccc(C(=O)c3ccccc3)c2)[nH]c1=O.
What is the InChIKey of (3Z,6Z)-3-[(E)-3-(3-benzoylphenyl)prop-2-enylidene]-6-[(E)-3-(5-tert-butyl-1H-imidazol-4-yl)prop-2-enylidene]piperazine-2,5-dione?
The InChIKey is KGKWHVSBFBMQNO-MEHVLWEXSA-N. The full InChI is InChI=1S/C30H28N4O3/c1-30(2,3)27-23(31-19-32-27)15-9-17-25-29(37)33-24(28(36)34-25)16-8-11-20-10-7-14-22(18-20)26(35)21-12-5-4-6-13-21/h4-19H,1-3H3,(H,31,32)(H,33,37)(H,34,36)/b11-8+,15-9+,24-16-,25-17-.
What are the key properties of (3Z,6Z)-3-[(E)-3-(3-benzoylphenyl)prop-2-enylidene]-6-[(E)-3-(5-tert-butyl-1H-imidazol-4-yl)prop-2-enylidene]piperazine-2,5-dione?
(3Z,6Z)-3-[(E)-3-(3-benzoylphenyl)prop-2-enylidene]-6-[(E)-3-(5-tert-butyl-1H-imidazol-4-yl)prop-2-enylidene]piperazine-2,5-dione has a molecular weight of 492.58 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z)-3-[(E)-3-(3-benzoylphenyl)prop-2-enylidene]-6-[(E)-3-(5-tert-butyl-1H-imidazol-4-yl)prop-2-enylidene]piperazine-2,5-dione is sourced from PubChem (CID 142321569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).