3-[[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-3-methoxy-7,8-dihydro-6H-naphthalen-2-yl]methylamino]propanoic acid

C29H35F3N2O4 — CID 73085970

About 3-[[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-3-methoxy-7,8-dihydro-6H-naphthalen-2-yl]methylamino]propanoic acid

3-[[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-3-methoxy-7,8-dihydro-6H-naphthalen-2-yl]methylamino]propanoic acid (PubChem CID 73085970) has the molecular formula C29H35F3N2O4 and a molecular weight of 532.60 g/mol. Its IUPAC name is 3-[[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-3-methoxy-7,8-dihydro-6H-naphthalen-2-yl]methylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-3-methoxy-7,8-dihydro-6H-naphthalen-2-yl]methylamino]propanoic acid
• PubChem CID: 73085970
• Molecular Formula: C29H35F3N2O4
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.25
• IUPAC Name: 3-[[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-3-methoxy-7,8-dihydro-6H-naphthalen-2-yl]methylamino]propanoic acid
• SMILES: COc1cc2c(cc1CNCCC(=O)O)CCCC2=NOCc1ccc(C2CCCCC2)c(C(F)(F)F)c1
• InChI: InChI=1S/C29H35F3N2O4/c1-37-27-16-24-21(15-22(27)17-33-13-12-28(35)36)8-5-9-26(24)34-38-18-19-10-11-23(20-6-3-2-4-7-20)25(14-19)29(30,31)32/h10-11,14-16,20,33H,2-9,12-13,17-18H2,1H3,(H,35,36)
• InChIKey: XQQIHUKEIBQKKB-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 80.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-[[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-3-methoxy-7,8-dihydro-6H-naphthalen-2-yl]methylamino]propanoic acid?

The IUPAC name of 3-[[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-3-methoxy-7,8-dihydro-6H-naphthalen-2-yl]methylamino]propanoic acid (CID 73085970) is 3-[[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-3-methoxy-7,8-dihydro-6H-naphthalen-2-yl]methylamino]propanoic acid.

What is the SMILES notation for 3-[[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-3-methoxy-7,8-dihydro-6H-naphthalen-2-yl]methylamino]propanoic acid?

The canonical SMILES for 3-[[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-3-methoxy-7,8-dihydro-6H-naphthalen-2-yl]methylamino]propanoic acid is COc1cc2c(cc1CNCCC(=O)O)CCCC2=NOCc1ccc(C2CCCCC2)c(C(F)(F)F)c1.

What is the InChIKey of 3-[[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-3-methoxy-7,8-dihydro-6H-naphthalen-2-yl]methylamino]propanoic acid?

The InChIKey is XQQIHUKEIBQKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N2O4/c1-37-27-16-24-21(15-22(27)17-33-13-12-28(35)36)8-5-9-26(24)34-38-18-19-10-11-23(20-6-3-2-4-7-20)25(14-19)29(30,31)32/h10-11,14-16,20,33H,2-9,12-13,17-18H2,1H3,(H,35,36).

What are the key properties of 3-[[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-3-methoxy-7,8-dihydro-6H-naphthalen-2-yl]methylamino]propanoic acid?

3-[[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-3-methoxy-7,8-dihydro-6H-naphthalen-2-yl]methylamino]propanoic acid has a molecular weight of 532.60 g/mol, XLogP of 6.58, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-3-methoxy-7,8-dihydro-6H-naphthalen-2-yl]methylamino]propanoic acid is sourced from PubChem (CID 73085970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).