4-[2-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-ethylbenzaldehyde

C25H28F3NO2 — CID 86706846

IUPAC4-[2-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-ethylbenzaldehyde
SMILESCCc1cc(CC=NOCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1C=O
InChIInChI=1S/C25H28F3NO2/c1-2-20-14-18(8-10-22(20)16-30)12-13-29-31-17-19-9-11-23(21-6-4-3-5-7-21)24(15-19)25(26,27)28/h8-11,13-16,21H,2-7,12,17H2,1H3
InChIKeyMNYVWQMPULPQOC-UHFFFAOYSA-N
MW431.50 g/mol
LogP6.87
Rot. Bonds8

About 4-[2-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-ethylbenzaldehyde

4-[2-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-ethylbenzaldehyde (PubChem CID 86706846) has the molecular formula C25H28F3NO2 and a molecular weight of 431.50 g/mol. Its IUPAC name is 4-[2-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-ethylbenzaldehyde.

Molecular Properties

Compound Name4-[2-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-ethylbenzaldehyde
PubChem CID86706846
Molecular FormulaC25H28F3NO2
Molecular Weight431.50 g/mol
Exact Mass431.21
IUPAC Name4-[2-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-ethylbenzaldehyde
SMILESCCc1cc(CC=NOCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1C=O
InChIInChI=1S/C25H28F3NO2/c1-2-20-14-18(8-10-22(20)16-30)12-13-29-31-17-19-9-11-23(21-6-4-3-5-7-21)24(15-19)25(26,27)28/h8-11,13-16,21H,2-7,12,17H2,1H3
InChIKeyMNYVWQMPULPQOC-UHFFFAOYSA-N
XLogP6.87
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.50
LogP ≤ 56.87
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

[(E)-1-(2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate
CID 138968080
[(E)-2-(1-methylcyclohexyl)ethylideneamino] 4-(trifluoromethyl)benzoate
CID 162405631
(4S)-6,6,6-trifluoro-1-phenyl-4-[(E)-phenylmethoxyiminomethyl]hexan-1-one
CID 164673919
2-(trifluoromethyl)benzaldehyde O-(4-tert-butylbenzoyl)oxime
CID 6874158
methyl 4-[[(E)-(3,5-difluorophenyl)methylideneamino]oxymethyl]-2-(2-methylphenyl)benzoate
CID 20649181
Methyl 4-[[(3,5-difluorophenyl)methylideneamino]oxymethyl]-2-(2-methylphenyl)benzoate
CID 73692425
4-[1-(4-Cyclohexyl-3-trifluoromethyl-benzyloxyimino)-ethyl]-2-ethyl-benzaldehyde
CID 86664753
(E)-4-(1-(((4-Cyclohexyl-3-(trifluoromethyl)benzyl)oxy)imino)ethyl)-2-ethylbenzaldehyde
CID 87395567
2-[3-[4-[2-[[4-(Trifluoromethyl)phenyl]methoxyimino]ethyl]phenyl]phenyl]acetic acid
CID 88033256
2-[3-[4-[2-[[3-(Trifluoromethyl)phenyl]methoxyimino]ethyl]phenyl]phenyl]acetic acid
CID 88033265
4-[[(E)-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]benzaldehyde
CID 88415515
4-{1-[(E)-4-Cyclohexyl-3-trifluoromethyl-benzyloxy-imino]-ethyl}-2-ethyl-benzaldehyde
CID 123767044

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-ethylbenzaldehyde?
The IUPAC name of 4-[2-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-ethylbenzaldehyde (CID 86706846) is 4-[2-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-ethylbenzaldehyde.
What is the SMILES notation for 4-[2-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-ethylbenzaldehyde?
The canonical SMILES for 4-[2-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-ethylbenzaldehyde is CCc1cc(CC=NOCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1C=O.
What is the InChIKey of 4-[2-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-ethylbenzaldehyde?
The InChIKey is MNYVWQMPULPQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3NO2/c1-2-20-14-18(8-10-22(20)16-30)12-13-29-31-17-19-9-11-23(21-6-4-3-5-7-21)24(15-19)25(26,27)28/h8-11,13-16,21H,2-7,12,17H2,1H3.
What are the key properties of 4-[2-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-ethylbenzaldehyde?
4-[2-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-ethylbenzaldehyde has a molecular weight of 431.50 g/mol, XLogP of 6.87, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-ethylbenzaldehyde is sourced from PubChem (CID 86706846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).