(E)-N-[1-[5-chloro-4-(4-hydroxy-2-oxo-1H-quinolin-8-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

C30H22Cl2N8O3 — CID 67211973

About (E)-N-[1-[5-chloro-4-(4-hydroxy-2-oxo-1H-quinolin-8-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

(E)-N-[1-[5-chloro-4-(4-hydroxy-2-oxo-1H-quinolin-8-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 67211973) has the molecular formula C30H22Cl2N8O3 and a molecular weight of 613.47 g/mol. Its IUPAC name is (E)-N-[1-[5-chloro-4-(4-hydroxy-2-oxo-1H-quinolin-8-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[1-[5-chloro-4-(4-hydroxy-2-oxo-1H-quinolin-8-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
• PubChem CID: 67211973
• Molecular Formula: C30H22Cl2N8O3
• Molecular Weight: 613.47 g/mol
• Exact Mass: 612.12
• IUPAC Name: (E)-N-[1-[5-chloro-4-(4-hydroxy-2-oxo-1H-quinolin-8-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
• SMILES: O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)NC(Cc1ccccc1)c1nc(-c2cccc3c(O)cc(=O)[nH]c23)c(Cl)[nH]1
• InChI: InChI=1S/C30H22Cl2N8O3/c31-19-10-11-23(40-16-33-38-39-40)18(14-19)9-12-25(42)34-22(13-17-5-2-1-3-6-17)30-36-28(29(32)37-30)21-8-4-7-20-24(41)15-26(43)35-27(20)21/h1-12,14-16,22H,13H2,(H,34,42)(H,36,37)(H2,35,41,43)/b12-9+
• InChIKey: AIYMOYIIILSZQW-FMIVXFBMSA-N
• XLogP: 5.02
• TPSA: 154.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.47
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[5-chloro-4-(4-hydroxy-2-oxo-1H-quinolin-8-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[1-[5-chloro-4-(4-hydroxy-2-oxo-1H-quinolin-8-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (CID 67211973) is (E)-N-[1-[5-chloro-4-(4-hydroxy-2-oxo-1H-quinolin-8-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[1-[5-chloro-4-(4-hydroxy-2-oxo-1H-quinolin-8-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[1-[5-chloro-4-(4-hydroxy-2-oxo-1H-quinolin-8-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)NC(Cc1ccccc1)c1nc(-c2cccc3c(O)cc(=O)[nH]c23)c(Cl)[nH]1.

What is the InChIKey of (E)-N-[1-[5-chloro-4-(4-hydroxy-2-oxo-1H-quinolin-8-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

The InChIKey is AIYMOYIIILSZQW-FMIVXFBMSA-N. The full InChI is InChI=1S/C30H22Cl2N8O3/c31-19-10-11-23(40-16-33-38-39-40)18(14-19)9-12-25(42)34-22(13-17-5-2-1-3-6-17)30-36-28(29(32)37-30)21-8-4-7-20-24(41)15-26(43)35-27(20)21/h1-12,14-16,22H,13H2,(H,34,42)(H,36,37)(H2,35,41,43)/b12-9+.

What are the key properties of (E)-N-[1-[5-chloro-4-(4-hydroxy-2-oxo-1H-quinolin-8-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

(E)-N-[1-[5-chloro-4-(4-hydroxy-2-oxo-1H-quinolin-8-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 613.47 g/mol, XLogP of 5.02, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[1-[5-chloro-4-(4-hydroxy-2-oxo-1H-quinolin-8-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 67211973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).