1-[[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-3-methoxy-7,8-dihydro-6H-naphthalen-2-yl]methyl]azetidine-3-carboxylic acid

C30H35F3N2O4 — CID 72763902

IUPAC1-[[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-3-methoxy-7,8-dihydro-6H-naphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCOc1cc2c(cc1CN1CC(C(=O)O)C1)CCCC2=NOCc1ccc(C2CCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C30H35F3N2O4/c1-38-28-14-25-21(13-22(28)15-35-16-23(17-35)29(36)37)8-5-9-27(25)34-39-18-19-10-11-24(20-6-3-2-4-7-20)26(12-19)30(31,32)33/h10-14,20,23H,2-9,15-18H2,1H3,(H,36,37)
InChIKeyUXOSEONDYXAAQY-UHFFFAOYSA-N
MW544.61 g/mol
LogP6.54
Rot. Bonds8

About 1-[[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-3-methoxy-7,8-dihydro-6H-naphthalen-2-yl]methyl]azetidine-3-carboxylic acid

1-[[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-3-methoxy-7,8-dihydro-6H-naphthalen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 72763902) has the molecular formula C30H35F3N2O4 and a molecular weight of 544.61 g/mol. Its IUPAC name is 1-[[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-3-methoxy-7,8-dihydro-6H-naphthalen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-3-methoxy-7,8-dihydro-6H-naphthalen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID72763902
Molecular FormulaC30H35F3N2O4
Molecular Weight544.61 g/mol
Exact Mass544.25
IUPAC Name1-[[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-3-methoxy-7,8-dihydro-6H-naphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCOc1cc2c(cc1CN1CC(C(=O)O)C1)CCCC2=NOCc1ccc(C2CCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C30H35F3N2O4/c1-38-28-14-25-21(13-22(28)15-35-16-23(17-35)29(36)37)8-5-9-27(25)34-39-18-19-10-11-24(20-6-3-2-4-7-20)26(12-19)30(31,32)33/h10-14,20,23H,2-9,15-18H2,1H3,(H,36,37)
InChIKeyUXOSEONDYXAAQY-UHFFFAOYSA-N
XLogP6.54
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.61
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 1-[[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-3-methoxy-7,8-dihydro-6H-naphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-3-methoxy-7,8-dihydro-6H-naphthalen-2-yl]methyl]azetidine-3-carboxylic acid (CID 72763902) is 1-[[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-3-methoxy-7,8-dihydro-6H-naphthalen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-3-methoxy-7,8-dihydro-6H-naphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-3-methoxy-7,8-dihydro-6H-naphthalen-2-yl]methyl]azetidine-3-carboxylic acid is COc1cc2c(cc1CN1CC(C(=O)O)C1)CCCC2=NOCc1ccc(C2CCCCC2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-3-methoxy-7,8-dihydro-6H-naphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is UXOSEONDYXAAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N2O4/c1-38-28-14-25-21(13-22(28)15-35-16-23(17-35)29(36)37)8-5-9-27(25)34-39-18-19-10-11-24(20-6-3-2-4-7-20)26(12-19)30(31,32)33/h10-14,20,23H,2-9,15-18H2,1H3,(H,36,37).
What are the key properties of 1-[[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-3-methoxy-7,8-dihydro-6H-naphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-3-methoxy-7,8-dihydro-6H-naphthalen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 544.61 g/mol, XLogP of 6.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-3-methoxy-7,8-dihydro-6H-naphthalen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 72763902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).