[[4-[(3-chloro-4-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate

C26H29ClN2O3 — CID 4714411

About [[4-[(3-chloro-4-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate

[[4-[(3-chloro-4-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate (PubChem CID 4714411) has the molecular formula C26H29ClN2O3 and a molecular weight of 452.98 g/mol. Its IUPAC name is [[4-[(3-chloro-4-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate.

Molecular Properties

• Compound Name: [[4-[(3-chloro-4-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate
• PubChem CID: 4714411
• Molecular Formula: C26H29ClN2O3
• Molecular Weight: 452.98 g/mol
• Exact Mass: 452.19
• IUPAC Name: [[4-[(3-chloro-4-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate
• SMILES: Cc1ccc(C(=O)ON=C2CC3(C(=O)Nc4ccc(C)c(Cl)c4)CCC2(C)C3(C)C)cc1
• InChI: InChI=1S/C26H29ClN2O3/c1-16-6-9-18(10-7-16)22(30)32-29-21-15-26(13-12-25(21,5)24(26,3)4)23(31)28-19-11-8-17(2)20(27)14-19/h6-11,14H,12-13,15H2,1-5H3,(H,28,31)
• InChIKey: YRYGAHYUOAZADM-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 67.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.98
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[4-[(3-chloro-4-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate?

The IUPAC name of [[4-[(3-chloro-4-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate (CID 4714411) is [[4-[(3-chloro-4-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate.

What is the SMILES notation for [[4-[(3-chloro-4-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate?

The canonical SMILES for [[4-[(3-chloro-4-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate is Cc1ccc(C(=O)ON=C2CC3(C(=O)Nc4ccc(C)c(Cl)c4)CCC2(C)C3(C)C)cc1.

What is the InChIKey of [[4-[(3-chloro-4-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate?

The InChIKey is YRYGAHYUOAZADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O3/c1-16-6-9-18(10-7-16)22(30)32-29-21-15-26(13-12-25(21,5)24(26,3)4)23(31)28-19-11-8-17(2)20(27)14-19/h6-11,14H,12-13,15H2,1-5H3,(H,28,31).

What are the key properties of [[4-[(3-chloro-4-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate?

[[4-[(3-chloro-4-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate has a molecular weight of 452.98 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[(3-chloro-4-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate is sourced from PubChem (CID 4714411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).