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

C38H32ClFN6O5 — CID 158092741

About 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4,4-dimethyl-5-[4-(methylcarbamoyl)phenyl]-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-(methylcarbamoyl)phenyl]-1,3-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid (PubChem CID 158092741) has the molecular formula C38H32ClFN6O5 and a molecular weight of 707.16 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-(methylcarbamoyl)phenyl]-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-(methylcarbamoyl)phenyl]-1,3-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid
• PubChem CID: 158092741
• Molecular Formula: C38H32ClFN6O5
• Molecular Weight: 707.16 g/mol
• Exact Mass: 706.21
• IUPAC Name: 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4,4-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,3-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid
• SMILES: CNC(=O)c1ccc(-c2cccc3c2C(C)(C)CN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Cc2ccc(C(=O)O)cc2)cc1
• InChI: InChI=1S/C38H32ClFN6O5/c1-38(2)20-45(32(48)18-15-27-30(46-21-42-43-44-46)17-16-29(39)34(27)40)35(31(47)19-22-7-9-25(10-8-22)37(50)51)28-6-4-5-26(33(28)38)23-11-13-24(14-12-23)36(49)41-3/h4-18,21,35H,19-20H2,1-3H3,(H,41,49)(H,50,51)/b18-15+
• InChIKey: FOHNMVYAMZJAEW-OBGWFSINSA-N
• XLogP: 5.87
• TPSA: 147.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.16
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
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 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4,4-dimethyl-5-[4-(methylcarbamoyl)phenyl]-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-(methylcarbamoyl)phenyl]-1,3-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid (CID 158092741) is 4-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4,4-dimethyl-5-[4-(methylcarbamoyl)phenyl]-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-(methylcarbamoyl)phenyl]-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-(methylcarbamoyl)phenyl]-1,3-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid is CNC(=O)c1ccc(-c2cccc3c2C(C)(C)CN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Cc2ccc(C(=O)O)cc2)cc1.

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-(methylcarbamoyl)phenyl]-1,3-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid?

The InChIKey is FOHNMVYAMZJAEW-OBGWFSINSA-N. The full InChI is InChI=1S/C38H32ClFN6O5/c1-38(2)20-45(32(48)18-15-27-30(46-21-42-43-44-46)17-16-29(39)34(27)40)35(31(47)19-22-7-9-25(10-8-22)37(50)51)28-6-4-5-26(33(28)38)23-11-13-24(14-12-23)36(49)41-3/h4-18,21,35H,19-20H2,1-3H3,(H,41,49)(H,50,51)/b18-15+.

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-(methylcarbamoyl)phenyl]-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-(methylcarbamoyl)phenyl]-1,3-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid has a molecular weight of 707.16 g/mol, XLogP of 5.87, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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-(methylcarbamoyl)phenyl]-1,3-dihydroisoquinolin-1-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 158092741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).