N-[2-[[[3-ethoxyimino-3-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]prop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide

C30H31F3N4O5 — CID 57063504

IUPACN-[2-[[[3-ethoxyimino-3-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]prop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
SMILESC=C(NOCc1ccccc1N(C)C(=O)C=NOC)C(=NOCC)c1ccc(OCc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C30H31F3N4O5/c1-5-41-36-29(21(2)35-42-20-24-11-7-9-13-27(24)37(3)28(38)18-34-39-4)22-14-16-25(17-15-22)40-19-23-10-6-8-12-26(23)30(31,32)33/h6-18,35H,2,5,19-20H2,1,3-4H3
InChIKeyPWFYYNCSINDHLK-UHFFFAOYSA-N
MW584.60 g/mol
LogP5.86
Rot. Bonds14

About N-[2-[[[3-ethoxyimino-3-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]prop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide

N-[2-[[[3-ethoxyimino-3-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]prop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide (PubChem CID 57063504) has the molecular formula C30H31F3N4O5 and a molecular weight of 584.60 g/mol. Its IUPAC name is N-[2-[[[3-ethoxyimino-3-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]prop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide.

Molecular Properties

Compound NameN-[2-[[[3-ethoxyimino-3-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]prop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
PubChem CID57063504
Molecular FormulaC30H31F3N4O5
Molecular Weight584.60 g/mol
Exact Mass584.22
IUPAC NameN-[2-[[[3-ethoxyimino-3-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]prop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
SMILESC=C(NOCc1ccccc1N(C)C(=O)C=NOC)C(=NOCC)c1ccc(OCc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C30H31F3N4O5/c1-5-41-36-29(21(2)35-42-20-24-11-7-9-13-27(24)37(3)28(38)18-34-39-4)22-14-16-25(17-15-22)40-19-23-10-6-8-12-26(23)30(31,32)33/h6-18,35H,2,5,19-20H2,1,3-4H3
InChIKeyPWFYYNCSINDHLK-UHFFFAOYSA-N
XLogP5.86
TPSA93.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.60
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-[2-[(3-fluorophenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 54091789
methyl 2-[2-[[[3-[4-(4-chlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 57092395
methyl 2-[2-[[[3-[4-(3,4-dichlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 57273912
2-methoxyimino-2-[2-[[[3-methoxyimino-3-[4-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-en-2-yl]amino]oxymethyl]phenyl]-N-methylacetamide
CID 57300176
2-amino-2-(hydroxymethyl)-N-methyl-3-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]propanamide
CID 22421221
methyl 2-[2-[[[1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]but-2-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 57159258
ethyl N-[3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]carbamate
CID 30011094
N-methyl-2-(4-propanoylphenoxy)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 55550790
4-[(2-chlorophenyl)methoxy]-N-[2-(trifluoromethyl)phenyl]benzamide
CID 8813320
ethyl 2-[3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]acetate
CID 11974616
2-[2-[[4-(2-chloro-2-fluoroethenyl)phenoxy]methyl]phenyl]-2-ethoxyiminoacetic acid
CID 173109670
4-[[2-(trifluoromethyl)phenyl]methoxy]benzene-1,2-diamine
CID 69306733

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[3-ethoxyimino-3-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]prop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
The IUPAC name of N-[2-[[[3-ethoxyimino-3-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]prop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide (CID 57063504) is N-[2-[[[3-ethoxyimino-3-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]prop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide.
What is the SMILES notation for N-[2-[[[3-ethoxyimino-3-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]prop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
The canonical SMILES for N-[2-[[[3-ethoxyimino-3-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]prop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide is C=C(NOCc1ccccc1N(C)C(=O)C=NOC)C(=NOCC)c1ccc(OCc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of N-[2-[[[3-ethoxyimino-3-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]prop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
The InChIKey is PWFYYNCSINDHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N4O5/c1-5-41-36-29(21(2)35-42-20-24-11-7-9-13-27(24)37(3)28(38)18-34-39-4)22-14-16-25(17-15-22)40-19-23-10-6-8-12-26(23)30(31,32)33/h6-18,35H,2,5,19-20H2,1,3-4H3.
What are the key properties of N-[2-[[[3-ethoxyimino-3-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]prop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
N-[2-[[[3-ethoxyimino-3-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]prop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide has a molecular weight of 584.60 g/mol, XLogP of 5.86, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[3-ethoxyimino-3-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]prop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide is sourced from PubChem (CID 57063504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).