methyl 6-[(E)-N-methoxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-2-carboxylate

C28H31NO3 — CID 10622500

About methyl 6-[(E)-N-methoxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-2-carboxylate

methyl 6-[(E)-N-methoxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-2-carboxylate (PubChem CID 10622500) has the molecular formula C28H31NO3 and a molecular weight of 429.56 g/mol. Its IUPAC name is methyl 6-[(E)-N-methoxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[(E)-N-methoxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-2-carboxylate
• PubChem CID: 10622500
• Molecular Formula: C28H31NO3
• Molecular Weight: 429.56 g/mol
• Exact Mass: 429.23
• IUPAC Name: methyl 6-[(E)-N-methoxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-2-carboxylate
• SMILES: CO/N=C(/c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ccc2cc(C(=O)OC)ccc2c1
• InChI: InChI=1S/C28H31NO3/c1-27(2)13-14-28(3,4)24-17-21(11-12-23(24)27)25(29-32-6)20-9-7-19-16-22(26(30)31-5)10-8-18(19)15-20/h7-12,15-17H,13-14H2,1-6H3/b29-25+
• InChIKey: RVMWVIQQYJKLIG-XLVZBRSZSA-N
• XLogP: 6.37
• TPSA: 47.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.56
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
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 methyl 6-[(E)-N-methoxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-2-carboxylate?

The IUPAC name of methyl 6-[(E)-N-methoxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-2-carboxylate (CID 10622500) is methyl 6-[(E)-N-methoxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-2-carboxylate.

What is the SMILES notation for methyl 6-[(E)-N-methoxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-2-carboxylate?

The canonical SMILES for methyl 6-[(E)-N-methoxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-2-carboxylate is CO/N=C(/c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ccc2cc(C(=O)OC)ccc2c1.

What is the InChIKey of methyl 6-[(E)-N-methoxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-2-carboxylate?

The InChIKey is RVMWVIQQYJKLIG-XLVZBRSZSA-N. The full InChI is InChI=1S/C28H31NO3/c1-27(2)13-14-28(3,4)24-17-21(11-12-23(24)27)25(29-32-6)20-9-7-19-16-22(26(30)31-5)10-8-18(19)15-20/h7-12,15-17H,13-14H2,1-6H3/b29-25+.

What are the key properties of methyl 6-[(E)-N-methoxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-2-carboxylate?

methyl 6-[(E)-N-methoxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-2-carboxylate has a molecular weight of 429.56 g/mol, XLogP of 6.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[(E)-N-methoxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-2-carboxylate is sourced from PubChem (CID 10622500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).