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

C27H26N4O4 — CID 53307104

IUPAC(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(3-methoxybenzoyl)phenyl]methylidene]piperazine-2,5-dione
SMILESCOc1cccc(C(=O)c2cccc(/C=c3\[nH]c(=O)/c(=C/c4nc[nH]c4C(C)(C)C)[nH]c3=O)c2)c1
InChIInChI=1S/C27H26N4O4/c1-27(2,3)24-20(28-15-29-24)14-22-26(34)30-21(25(33)31-22)12-16-7-5-8-17(11-16)23(32)18-9-6-10-19(13-18)35-4/h5-15H,1-4H3,(H,28,29)(H,30,34)(H,31,33)/b21-12-,22-14-
InChIKeyOBQVDHSFRAJESZ-GWGAMZPFSA-N
MW470.53 g/mol
LogP1.98
Rot. Bonds5

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

(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(3-methoxybenzoyl)phenyl]methylidene]piperazine-2,5-dione (PubChem CID 53307104) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(3-methoxybenzoyl)phenyl]methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(3-methoxybenzoyl)phenyl]methylidene]piperazine-2,5-dione
PubChem CID53307104
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Name(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(3-methoxybenzoyl)phenyl]methylidene]piperazine-2,5-dione
SMILESCOc1cccc(C(=O)c2cccc(/C=c3\[nH]c(=O)/c(=C/c4nc[nH]c4C(C)(C)C)[nH]c3=O)c2)c1
InChIInChI=1S/C27H26N4O4/c1-27(2,3)24-20(28-15-29-24)14-22-26(34)30-21(25(33)31-22)12-16-7-5-8-17(11-16)23(32)18-9-6-10-19(13-18)35-4/h5-15H,1-4H3,(H,28,29)(H,30,34)(H,31,33)/b21-12-,22-14-
InChIKeyOBQVDHSFRAJESZ-GWGAMZPFSA-N
XLogP1.98
TPSA120.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-methoxybenzoyl)phenyl]methylidene]piperazine-2,5-dione?
The IUPAC name of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(3-methoxybenzoyl)phenyl]methylidene]piperazine-2,5-dione (CID 53307104) is (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(3-methoxybenzoyl)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-methoxybenzoyl)phenyl]methylidene]piperazine-2,5-dione?
The canonical SMILES for (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(3-methoxybenzoyl)phenyl]methylidene]piperazine-2,5-dione is COc1cccc(C(=O)c2cccc(/C=c3\[nH]c(=O)/c(=C/c4nc[nH]c4C(C)(C)C)[nH]c3=O)c2)c1.
What is the InChIKey of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(3-methoxybenzoyl)phenyl]methylidene]piperazine-2,5-dione?
The InChIKey is OBQVDHSFRAJESZ-GWGAMZPFSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-27(2,3)24-20(28-15-29-24)14-22-26(34)30-21(25(33)31-22)12-16-7-5-8-17(11-16)23(32)18-9-6-10-19(13-18)35-4/h5-15H,1-4H3,(H,28,29)(H,30,34)(H,31,33)/b21-12-,22-14-.
What are the key properties of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(3-methoxybenzoyl)phenyl]methylidene]piperazine-2,5-dione?
(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[[3-(3-methoxybenzoyl)phenyl]methylidene]piperazine-2,5-dione has a molecular weight of 470.53 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 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-methoxybenzoyl)phenyl]methylidene]piperazine-2,5-dione is sourced from PubChem (CID 53307104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).