4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde

C25H28F3NO2 — CID 123767044

IUPAC4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde
SMILESCCc1cc(/C(C)=N\OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1C=O
InChIInChI=1S/C25H28F3NO2/c1-3-19-14-21(10-11-22(19)15-30)17(2)29-31-16-18-9-12-23(20-7-5-4-6-8-20)24(13-18)25(26,27)28/h9-15,20H,3-8,16H2,1-2H3/b29-17-
InChIKeyLZVPPNPKHOGSRF-RHANQZHGSA-N
MW431.50 g/mol
LogP7.07
Rot. Bonds7

About 4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde

4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde (PubChem CID 123767044) has the molecular formula C25H28F3NO2 and a molecular weight of 431.50 g/mol. Its IUPAC name is 4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde.

Molecular Properties

Compound Name4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde
PubChem CID123767044
Molecular FormulaC25H28F3NO2
Molecular Weight431.50 g/mol
Exact Mass431.21
IUPAC Name4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde
SMILESCCc1cc(/C(C)=N\OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1C=O
InChIInChI=1S/C25H28F3NO2/c1-3-19-14-21(10-11-22(19)15-30)17(2)29-31-16-18-9-12-23(20-7-5-4-6-8-20)24(13-18)25(26,27)28/h9-15,20H,3-8,16H2,1-2H3/b29-17-
InChIKeyLZVPPNPKHOGSRF-RHANQZHGSA-N
XLogP7.07
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.50
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

4-[[(E)-Allyloxyimino]-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-methyl]-benzoic acid
CID 10135960
1-{[(3-Methylbenzoyl)oxy]imino}-1,2,3,4-tetrahydronaphthalene
CID 9559952
1-{[(4-Methylbenzoyl)oxy]imino}-1,2,3,4-tetrahydronaphthalene
CID 9581709
4-[[(E)-Ethoxyimino]-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-methyl]-benzoic acid
CID 10620598
4-[(Z)-N-ethoxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid
CID 10644298
4-[[(E)-Isobutoxyimino]-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-methyl]-benzoic acid
CID 44377447
[(E)-1-[4-(2-fluorophenyl)phenyl]propylideneamino] 3-(trifluoromethyl)benzoate
CID 9580647
[1-[4-(2-Fluorophenyl)phenyl]propylideneamino] 3-(trifluoromethyl)benzoate
CID 2741171
[(E)-1-(3,4-difluorophenyl)ethylideneamino] 4-tert-butylbenzoate
CID 9583123
[(E)-(2-prop-2-enyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 2,3,4,5,6-pentafluorobenzoate
CID 10916248
[(Z)-(2-prop-2-enyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 2,3,4,5,6-pentafluorobenzoate
CID 100923233
[(E)-1-[2-(4-cyanophenyl)phenyl]ethylideneamino] 4-(trifluoromethyl)benzoate
CID 138967500

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde?
The IUPAC name of 4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde (CID 123767044) is 4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde.
What is the SMILES notation for 4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde?
The canonical SMILES for 4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde is CCc1cc(/C(C)=N\OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1C=O.
What is the InChIKey of 4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde?
The InChIKey is LZVPPNPKHOGSRF-RHANQZHGSA-N. The full InChI is InChI=1S/C25H28F3NO2/c1-3-19-14-21(10-11-22(19)15-30)17(2)29-31-16-18-9-12-23(20-7-5-4-6-8-20)24(13-18)25(26,27)28/h9-15,20H,3-8,16H2,1-2H3/b29-17-.
What are the key properties of 4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde?
4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde has a molecular weight of 431.50 g/mol, XLogP of 7.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde is sourced from PubChem (CID 123767044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).