ethyl 2-[4-[C-(cyclohexylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]acetate

C27H32F3NO4 — CID 74370473

IUPACethyl 2-[4-[C-(cyclohexylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(CC2CCCCC2)=NOCc2ccc(C(F)(F)F)cc2)cc1C
InChIInChI=1S/C27H32F3NO4/c1-3-33-26(32)18-34-25-14-11-22(15-19(25)2)24(16-20-7-5-4-6-8-20)31-35-17-21-9-12-23(13-10-21)27(28,29)30/h9-15,20H,3-8,16-18H2,1-2H3
InChIKeyBCJIAMXWPCGSRG-UHFFFAOYSA-N
MW491.55 g/mol
LogP6.85
Rot. Bonds10

About ethyl 2-[4-[C-(cyclohexylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]acetate

ethyl 2-[4-[C-(cyclohexylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]acetate (PubChem CID 74370473) has the molecular formula C27H32F3NO4 and a molecular weight of 491.55 g/mol. Its IUPAC name is ethyl 2-[4-[C-(cyclohexylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[C-(cyclohexylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]acetate
PubChem CID74370473
Molecular FormulaC27H32F3NO4
Molecular Weight491.55 g/mol
Exact Mass491.23
IUPAC Nameethyl 2-[4-[C-(cyclohexylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(CC2CCCCC2)=NOCc2ccc(C(F)(F)F)cc2)cc1C
InChIInChI=1S/C27H32F3NO4/c1-3-33-26(32)18-34-25-14-11-22(15-19(25)2)24(16-20-7-5-4-6-8-20)31-35-17-21-9-12-23(13-10-21)27(28,29)30/h9-15,20H,3-8,16-18H2,1-2H3
InChIKeyBCJIAMXWPCGSRG-UHFFFAOYSA-N
XLogP6.85
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.55
LogP ≤ 56.85
H-Bond Donors ≤ 50
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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Related Compounds

ethyl 2-[4-[(E)-C-cyclohexyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]acetate
CID 24949129
2-[4-[(E)-C-[(4-chlorophenyl)methyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]acetic acid
CID 24950433
ethyl 2-[4-[(E)-C-benzyl-N-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]carbonimidoyl]-2-methylphenoxy]acetate
CID 24948819
2-[4-[C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]-1-morpholin-4-ylethanone
CID 90021226
2-[2-methyl-4-[2-thiophen-3-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
CID 173469237
2-[4-[2-cyclopentyl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-methylphenoxy]butanoic acid
CID 173144476
2-[2-methyl-4-[C-(thiophen-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butanoic acid
CID 87718253
2-[4-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
CID 57414079
2-[4-[(Z)-C-benzyl-N-[(4-methoxyphenyl)methoxy]carbonimidoyl]-2-methylphenoxy]-1-piperidin-1-ylethanone
CID 72945957
ethyl 2-[2-cyano-4-(trifluoromethyl)phenoxy]acetate
CID 59825201
ethyl 2-[4-[2-chloro-4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-2-methylphenoxy]acetate
CID 20768114
2-[4-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-1-morpholin-4-ylethanone
CID 90021079

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[C-(cyclohexylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[C-(cyclohexylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]acetate (CID 74370473) is ethyl 2-[4-[C-(cyclohexylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[C-(cyclohexylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[C-(cyclohexylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]acetate is CCOC(=O)COc1ccc(C(CC2CCCCC2)=NOCc2ccc(C(F)(F)F)cc2)cc1C.
What is the InChIKey of ethyl 2-[4-[C-(cyclohexylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]acetate?
The InChIKey is BCJIAMXWPCGSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3NO4/c1-3-33-26(32)18-34-25-14-11-22(15-19(25)2)24(16-20-7-5-4-6-8-20)31-35-17-21-9-12-23(13-10-21)27(28,29)30/h9-15,20H,3-8,16-18H2,1-2H3.
What are the key properties of ethyl 2-[4-[C-(cyclohexylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]acetate?
ethyl 2-[4-[C-(cyclohexylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]acetate has a molecular weight of 491.55 g/mol, XLogP of 6.85, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[C-(cyclohexylmethyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]acetate is sourced from PubChem (CID 74370473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).