2-(4-iodoanilino)ethyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

C28H36INO2 — CID 176549467

About 2-(4-iodoanilino)ethyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

2-(4-iodoanilino)ethyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (PubChem CID 176549467) has the molecular formula C28H36INO2 and a molecular weight of 545.51 g/mol. Its IUPAC name is 2-(4-iodoanilino)ethyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.

Molecular Properties

• Compound Name: 2-(4-iodoanilino)ethyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
• PubChem CID: 176549467
• Molecular Formula: C28H36INO2
• Molecular Weight: 545.51 g/mol
• Exact Mass: 545.18
• IUPAC Name: 2-(4-iodoanilino)ethyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
• SMILES: CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)OCCNc3ccc(I)cc3)CCC[C@]21C
• InChI: InChI=1S/C28H36INO2/c1-19(2)20-6-12-24-21(18-20)7-13-25-27(24,3)14-5-15-28(25,4)26(31)32-17-16-30-23-10-8-22(29)9-11-23/h6,8-12,18-19,25,30H,5,7,13-17H2,1-4H3/t25-,27-,28-/m1/s1
• InChIKey: ZUADEBQEFZBNNT-BIYCFNCWSA-N
• XLogP: 7.08
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.51
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodoanilino)ethyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?

The IUPAC name of 2-(4-iodoanilino)ethyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (CID 176549467) is 2-(4-iodoanilino)ethyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.

What is the SMILES notation for 2-(4-iodoanilino)ethyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?

The canonical SMILES for 2-(4-iodoanilino)ethyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)OCCNc3ccc(I)cc3)CCC[C@]21C.

What is the InChIKey of 2-(4-iodoanilino)ethyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?

The InChIKey is ZUADEBQEFZBNNT-BIYCFNCWSA-N. The full InChI is InChI=1S/C28H36INO2/c1-19(2)20-6-12-24-21(18-20)7-13-25-27(24,3)14-5-15-28(25,4)26(31)32-17-16-30-23-10-8-22(29)9-11-23/h6,8-12,18-19,25,30H,5,7,13-17H2,1-4H3/t25-,27-,28-/m1/s1.

What are the key properties of 2-(4-iodoanilino)ethyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?

2-(4-iodoanilino)ethyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate has a molecular weight of 545.51 g/mol, XLogP of 7.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-iodoanilino)ethyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 176549467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).