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

C28H33F3N2O3 — CID 87235511

IUPAC3-[[(5Z)-5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-6H-naphthalen-2-yl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc2c(c1)CCC/C2=N/OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C28H33F3N2O3/c29-28(30,31)25-16-20(10-11-23(25)21-5-2-1-3-6-21)18-36-33-26-8-4-7-22-15-19(9-12-24(22)26)17-32-14-13-27(34)35/h9-12,15-16,21,32H,1-8,13-14,17-18H2,(H,34,35)/b33-26-
InChIKeyKXUGYIBWAYBOQD-MKFPQRGTSA-N
MW502.58 g/mol
LogP6.57
Rot. Bonds9

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

3-[[(5Z)-5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-6H-naphthalen-2-yl]methylamino]propanoic acid (PubChem CID 87235511) has the molecular formula C28H33F3N2O3 and a molecular weight of 502.58 g/mol. Its IUPAC name is 3-[[(5Z)-5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-6H-naphthalen-2-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(5Z)-5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-6H-naphthalen-2-yl]methylamino]propanoic acid
PubChem CID87235511
Molecular FormulaC28H33F3N2O3
Molecular Weight502.58 g/mol
Exact Mass502.24
IUPAC Name3-[[(5Z)-5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-6H-naphthalen-2-yl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc2c(c1)CCC/C2=N/OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C28H33F3N2O3/c29-28(30,31)25-16-20(10-11-23(25)21-5-2-1-3-6-21)18-36-33-26-8-4-7-22-15-19(9-12-24(22)26)17-32-14-13-27(34)35/h9-12,15-16,21,32H,1-8,13-14,17-18H2,(H,34,35)/b33-26-
InChIKeyKXUGYIBWAYBOQD-MKFPQRGTSA-N
XLogP6.57
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.58
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5Z)-5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-6H-naphthalen-2-yl]methylamino]propanoic acid?
The IUPAC name of 3-[[(5Z)-5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-6H-naphthalen-2-yl]methylamino]propanoic acid (CID 87235511) is 3-[[(5Z)-5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-6H-naphthalen-2-yl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[(5Z)-5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-6H-naphthalen-2-yl]methylamino]propanoic acid?
The canonical SMILES for 3-[[(5Z)-5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-6H-naphthalen-2-yl]methylamino]propanoic acid is O=C(O)CCNCc1ccc2c(c1)CCC/C2=N/OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1.
What is the InChIKey of 3-[[(5Z)-5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-6H-naphthalen-2-yl]methylamino]propanoic acid?
The InChIKey is KXUGYIBWAYBOQD-MKFPQRGTSA-N. The full InChI is InChI=1S/C28H33F3N2O3/c29-28(30,31)25-16-20(10-11-23(25)21-5-2-1-3-6-21)18-36-33-26-8-4-7-22-15-19(9-12-24(22)26)17-32-14-13-27(34)35/h9-12,15-16,21,32H,1-8,13-14,17-18H2,(H,34,35)/b33-26-.
What are the key properties of 3-[[(5Z)-5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-6H-naphthalen-2-yl]methylamino]propanoic acid?
3-[[(5Z)-5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-6H-naphthalen-2-yl]methylamino]propanoic acid has a molecular weight of 502.58 g/mol, XLogP of 6.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5Z)-5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-6H-naphthalen-2-yl]methylamino]propanoic acid is sourced from PubChem (CID 87235511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).