methyl N-[2-[[[1-ethoxyimino-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]hydrazinylidene]methyl]phenyl]-N-ethylcarbamate

C29H29F3N4O4 — CID 76538609

IUPACmethyl N-[2-[[[1-ethoxyimino-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]hydrazinylidene]methyl]phenyl]-N-ethylcarbamate
SMILESCCON=C(C(C)=NN=Cc1ccccc1N(CC)C(=O)OC)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C29H29F3N4O4/c1-5-36(28(37)38-4)26-10-8-7-9-22(26)19-33-34-20(3)27(35-39-6-2)21-11-15-24(16-12-21)40-25-17-13-23(14-18-25)29(30,31)32/h7-19H,5-6H2,1-4H3
InChIKeyHQJNSORJLKKMFO-UHFFFAOYSA-N
MW554.57 g/mol
LogP7.33
Rot. Bonds10

About methyl N-[2-[[[1-ethoxyimino-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]hydrazinylidene]methyl]phenyl]-N-ethylcarbamate

methyl N-[2-[[[1-ethoxyimino-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]hydrazinylidene]methyl]phenyl]-N-ethylcarbamate (PubChem CID 76538609) has the molecular formula C29H29F3N4O4 and a molecular weight of 554.57 g/mol. Its IUPAC name is methyl N-[2-[[[1-ethoxyimino-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]hydrazinylidene]methyl]phenyl]-N-ethylcarbamate.

Molecular Properties

Compound Namemethyl N-[2-[[[1-ethoxyimino-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]hydrazinylidene]methyl]phenyl]-N-ethylcarbamate
PubChem CID76538609
Molecular FormulaC29H29F3N4O4
Molecular Weight554.57 g/mol
Exact Mass554.21
IUPAC Namemethyl N-[2-[[[1-ethoxyimino-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]hydrazinylidene]methyl]phenyl]-N-ethylcarbamate
SMILESCCON=C(C(C)=NN=Cc1ccccc1N(CC)C(=O)OC)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C29H29F3N4O4/c1-5-36(28(37)38-4)26-10-8-7-9-22(26)19-33-34-20(3)27(35-39-6-2)21-11-15-24(16-12-21)40-25-17-13-23(14-18-25)29(30,31)32/h7-19H,5-6H2,1-4H3
InChIKeyHQJNSORJLKKMFO-UHFFFAOYSA-N
XLogP7.33
TPSA85.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.57
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-[(1E)-1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]hydroxylamine
CID 135545163
methyl N-(methoxymethyl)-N-[2-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]carbamate
CID 139659808
1-[4-(4-chlorophenoxy)phenyl]-1-N-ethoxy-2-N-methoxypropane-1,2-diimine
CID 20684350
N-methyl-4-[4-(trifluoromethyl)phenoxy]benzamide
CID 146305988
N-[(2-phenoxyphenyl)methylideneamino]-4-(trifluoromethyl)benzamide
CID 4256712
methyl N-[2-[[(E)-1-(4-bromophenyl)ethylideneamino]oxymethyl]phenyl]-N-ethylcarbamate
CID 20667514
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
[(Z)-[amino-[4-[4-(trifluoromethyl)phenoxy]phenyl]methylidene]amino] acetate
CID 59533943
sodium;bromoethane;hydride;methyl N-ethyl-N-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]carbamate;methyl N-[2-[[(E)-[(1E)-1-(4-fluorophenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]carbamate
CID 172957427
1-N-ethoxy-2-N-propoxy-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propane-1,2-diimine
CID 20684469
N'-(4-methoxybenzoyl)-4-(trifluoromethyl)benzohydrazide
CID 2548088
2-benzamido-4-[4-(trifluoromethyl)phenoxy]benzoic acid
CID 67342854

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[[1-ethoxyimino-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]hydrazinylidene]methyl]phenyl]-N-ethylcarbamate?
The IUPAC name of methyl N-[2-[[[1-ethoxyimino-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]hydrazinylidene]methyl]phenyl]-N-ethylcarbamate (CID 76538609) is methyl N-[2-[[[1-ethoxyimino-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]hydrazinylidene]methyl]phenyl]-N-ethylcarbamate.
What is the SMILES notation for methyl N-[2-[[[1-ethoxyimino-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]hydrazinylidene]methyl]phenyl]-N-ethylcarbamate?
The canonical SMILES for methyl N-[2-[[[1-ethoxyimino-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]hydrazinylidene]methyl]phenyl]-N-ethylcarbamate is CCON=C(C(C)=NN=Cc1ccccc1N(CC)C(=O)OC)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of methyl N-[2-[[[1-ethoxyimino-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]hydrazinylidene]methyl]phenyl]-N-ethylcarbamate?
The InChIKey is HQJNSORJLKKMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O4/c1-5-36(28(37)38-4)26-10-8-7-9-22(26)19-33-34-20(3)27(35-39-6-2)21-11-15-24(16-12-21)40-25-17-13-23(14-18-25)29(30,31)32/h7-19H,5-6H2,1-4H3.
What are the key properties of methyl N-[2-[[[1-ethoxyimino-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]hydrazinylidene]methyl]phenyl]-N-ethylcarbamate?
methyl N-[2-[[[1-ethoxyimino-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]hydrazinylidene]methyl]phenyl]-N-ethylcarbamate has a molecular weight of 554.57 g/mol, XLogP of 7.33, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[[[1-ethoxyimino-1-[4-[4-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]hydrazinylidene]methyl]phenyl]-N-ethylcarbamate is sourced from PubChem (CID 76538609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).