4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4,4-dimethyl-5-(4-nitrophenyl)-1,3-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid

C36H28ClFN6O6 — CID 152783869

About 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4,4-dimethyl-5-(4-nitrophenyl)-1,3-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid

4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4,4-dimethyl-5-(4-nitrophenyl)-1,3-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid (PubChem CID 152783869) has the molecular formula C36H28ClFN6O6 and a molecular weight of 695.11 g/mol. Its IUPAC name is 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4,4-dimethyl-5-(4-nitrophenyl)-1,3-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4,4-dimethyl-5-(4-nitrophenyl)-1,3-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid
• PubChem CID: 152783869
• Molecular Formula: C36H28ClFN6O6
• Molecular Weight: 695.11 g/mol
• Exact Mass: 694.17
• IUPAC Name: 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4,4-dimethyl-5-(4-nitrophenyl)-1,3-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid
• SMILES: CC1(C)CN(C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)C(C(=O)Cc2ccc(C(=O)O)cc2)c2cccc(-c3ccc([N+](=O)[O-])cc3)c21
• InChI: InChI=1S/C36H28ClFN6O6/c1-36(2)19-42(31(46)17-14-26-29(43-20-39-40-41-43)16-15-28(37)33(26)38)34(30(45)18-21-6-8-23(9-7-21)35(47)48)27-5-3-4-25(32(27)36)22-10-12-24(13-11-22)44(49)50/h3-17,20,34H,18-19H2,1-2H3,(H,47,48)/b17-14+
• InChIKey: RUIWKSMNLRLZFL-SAPNQHFASA-N
• XLogP: 6.41
• TPSA: 161.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.11
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4,4-dimethyl-5-(4-nitrophenyl)-1,3-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid?

The IUPAC name of 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4,4-dimethyl-5-(4-nitrophenyl)-1,3-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid (CID 152783869) is 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4,4-dimethyl-5-(4-nitrophenyl)-1,3-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid.

What is the SMILES notation for 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4,4-dimethyl-5-(4-nitrophenyl)-1,3-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid?

The canonical SMILES for 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4,4-dimethyl-5-(4-nitrophenyl)-1,3-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid is CC1(C)CN(C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)C(C(=O)Cc2ccc(C(=O)O)cc2)c2cccc(-c3ccc([N+](=O)[O-])cc3)c21.

What is the InChIKey of 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4,4-dimethyl-5-(4-nitrophenyl)-1,3-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid?

The InChIKey is RUIWKSMNLRLZFL-SAPNQHFASA-N. The full InChI is InChI=1S/C36H28ClFN6O6/c1-36(2)19-42(31(46)17-14-26-29(43-20-39-40-41-43)16-15-28(37)33(26)38)34(30(45)18-21-6-8-23(9-7-21)35(47)48)27-5-3-4-25(32(27)36)22-10-12-24(13-11-22)44(49)50/h3-17,20,34H,18-19H2,1-2H3,(H,47,48)/b17-14+.

What are the key properties of 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4,4-dimethyl-5-(4-nitrophenyl)-1,3-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid?

4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4,4-dimethyl-5-(4-nitrophenyl)-1,3-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid has a molecular weight of 695.11 g/mol, XLogP of 6.41, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4,4-dimethyl-5-(4-nitrophenyl)-1,3-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 152783869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).