4-[(E)-N-[(2,3-difluorophenyl)methoxy]-C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid

C31H33F2NO4 — CID 127024143

About 4-[(E)-N-[(2,3-difluorophenyl)methoxy]-C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid

4-[(E)-N-[(2,3-difluorophenyl)methoxy]-C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid (PubChem CID 127024143) has the molecular formula C31H33F2NO4 and a molecular weight of 521.60 g/mol. Its IUPAC name is 4-[(E)-N-[(2,3-difluorophenyl)methoxy]-C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(E)-N-[(2,3-difluorophenyl)methoxy]-C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid
• PubChem CID: 127024143
• Molecular Formula: C31H33F2NO4
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.24
• IUPAC Name: 4-[(E)-N-[(2,3-difluorophenyl)methoxy]-C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid
• SMILES: CCOc1cc2c(cc1/C(=N/OCc1cccc(F)c1F)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C31H33F2NO4/c1-6-37-26-17-24-23(30(2,3)14-15-31(24,4)5)16-22(26)28(19-10-12-20(13-11-19)29(35)36)34-38-18-21-8-7-9-25(32)27(21)33/h7-13,16-17H,6,14-15,18H2,1-5H3,(H,35,36)/b34-28+
• InChIKey: QBHLLFRRSXWSIN-CDSHQWRTSA-N
• XLogP: 7.38
• TPSA: 68.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-N-[(2,3-difluorophenyl)methoxy]-C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid?

The IUPAC name of 4-[(E)-N-[(2,3-difluorophenyl)methoxy]-C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid (CID 127024143) is 4-[(E)-N-[(2,3-difluorophenyl)methoxy]-C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid.

What is the SMILES notation for 4-[(E)-N-[(2,3-difluorophenyl)methoxy]-C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid?

The canonical SMILES for 4-[(E)-N-[(2,3-difluorophenyl)methoxy]-C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid is CCOc1cc2c(cc1/C(=N/OCc1cccc(F)c1F)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C.

What is the InChIKey of 4-[(E)-N-[(2,3-difluorophenyl)methoxy]-C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid?

The InChIKey is QBHLLFRRSXWSIN-CDSHQWRTSA-N. The full InChI is InChI=1S/C31H33F2NO4/c1-6-37-26-17-24-23(30(2,3)14-15-31(24,4)5)16-22(26)28(19-10-12-20(13-11-19)29(35)36)34-38-18-21-8-7-9-25(32)27(21)33/h7-13,16-17H,6,14-15,18H2,1-5H3,(H,35,36)/b34-28+.

What are the key properties of 4-[(E)-N-[(2,3-difluorophenyl)methoxy]-C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid?

4-[(E)-N-[(2,3-difluorophenyl)methoxy]-C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid has a molecular weight of 521.60 g/mol, XLogP of 7.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-N-[(2,3-difluorophenyl)methoxy]-C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid is sourced from PubChem (CID 127024143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).