(E)-but-2-ene;4-but-3-enoyl-6-chloro-1-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;ethane

C32H45ClN4O2 — CID 142131573

About (E)-but-2-ene;4-but-3-enoyl-6-chloro-1-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;ethane

(E)-but-2-ene;4-but-3-enoyl-6-chloro-1-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;ethane (PubChem CID 142131573) has the molecular formula C32H45ClN4O2 and a molecular weight of 553.19 g/mol. Its IUPAC name is (E)-but-2-ene;4-but-3-enoyl-6-chloro-1-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;ethane.

Molecular Properties

• Compound Name: (E)-but-2-ene;4-but-3-enoyl-6-chloro-1-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;ethane
• PubChem CID: 142131573
• Molecular Formula: C32H45ClN4O2
• Molecular Weight: 553.19 g/mol
• Exact Mass: 552.32
• IUPAC Name: (E)-but-2-ene;4-but-3-enoyl-6-chloro-1-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;ethane
• SMILES: C/C=C/C.C=CCC(=O)N1CC(=O)N(Cc2ccc(C3=NCCN3C)cc2)c2cccc(Cl)c2C1.CC.CC
• InChI: InChI=1S/C24H25ClN4O2.C4H8.2C2H6/c1-3-5-22(30)28-15-19-20(25)6-4-7-21(19)29(23(31)16-28)14-17-8-10-18(11-9-17)24-26-12-13-27(24)2;1-3-4-2;2*1-2/h3-4,6-11H,1,5,12-16H2,2H3;3-4H,1-2H3;2*1-2H3/b;4-3+
• InChIKey: USNSSLDKUZWYBX-NXZCPFRHSA-N
• XLogP: 7.12
• TPSA: 56.22 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.19
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-ene;4-but-3-enoyl-6-chloro-1-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;ethane?

The IUPAC name of (E)-but-2-ene;4-but-3-enoyl-6-chloro-1-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;ethane (CID 142131573) is (E)-but-2-ene;4-but-3-enoyl-6-chloro-1-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;ethane.

What is the SMILES notation for (E)-but-2-ene;4-but-3-enoyl-6-chloro-1-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;ethane?

The canonical SMILES for (E)-but-2-ene;4-but-3-enoyl-6-chloro-1-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;ethane is C/C=C/C.C=CCC(=O)N1CC(=O)N(Cc2ccc(C3=NCCN3C)cc2)c2cccc(Cl)c2C1.CC.CC.

What is the InChIKey of (E)-but-2-ene;4-but-3-enoyl-6-chloro-1-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;ethane?

The InChIKey is USNSSLDKUZWYBX-NXZCPFRHSA-N. The full InChI is InChI=1S/C24H25ClN4O2.C4H8.2C2H6/c1-3-5-22(30)28-15-19-20(25)6-4-7-21(19)29(23(31)16-28)14-17-8-10-18(11-9-17)24-26-12-13-27(24)2;1-3-4-2;2*1-2/h3-4,6-11H,1,5,12-16H2,2H3;3-4H,1-2H3;2*1-2H3/b;4-3+;;.

What are the key properties of (E)-but-2-ene;4-but-3-enoyl-6-chloro-1-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;ethane?

(E)-but-2-ene;4-but-3-enoyl-6-chloro-1-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;ethane has a molecular weight of 553.19 g/mol, XLogP of 7.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-ene;4-but-3-enoyl-6-chloro-1-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;ethane is sourced from PubChem (CID 142131573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).