(E,4S)-3-[(4-fluorophenyl)methoxy]-6-methyl-4-(methylamino)hept-2-enal

C16H22FNO2 — CID 146580146

IUPAC(E,4S)-3-[(4-fluorophenyl)methoxy]-6-methyl-4-(methylamino)hept-2-enal
SMILESCN[C@@H](CC(C)C)/C(=C\C=O)OCc1ccc(F)cc1
InChIInChI=1S/C16H22FNO2/c1-12(2)10-15(18-3)16(8-9-19)20-11-13-4-6-14(17)7-5-13/h4-9,12,15,18H,10-11H2,1-3H3/b16-8+/t15-/m0/s1
InChIKeyKSHHBGJHSJLKST-MDNIKOHYSA-N
MW279.36 g/mol
LogP3.06
Rot. Bonds8

About (E,4S)-3-[(4-fluorophenyl)methoxy]-6-methyl-4-(methylamino)hept-2-enal

(E,4S)-3-[(4-fluorophenyl)methoxy]-6-methyl-4-(methylamino)hept-2-enal (PubChem CID 146580146) has the molecular formula C16H22FNO2 and a molecular weight of 279.36 g/mol. Its IUPAC name is (E,4S)-3-[(4-fluorophenyl)methoxy]-6-methyl-4-(methylamino)hept-2-enal.

Molecular Properties

Compound Name(E,4S)-3-[(4-fluorophenyl)methoxy]-6-methyl-4-(methylamino)hept-2-enal
PubChem CID146580146
Molecular FormulaC16H22FNO2
Molecular Weight279.36 g/mol
Exact Mass279.16
IUPAC Name(E,4S)-3-[(4-fluorophenyl)methoxy]-6-methyl-4-(methylamino)hept-2-enal
SMILESCN[C@@H](CC(C)C)/C(=C\C=O)OCc1ccc(F)cc1
InChIInChI=1S/C16H22FNO2/c1-12(2)10-15(18-3)16(8-9-19)20-11-13-4-6-14(17)7-5-13/h4-9,12,15,18H,10-11H2,1-3H3/b16-8+/t15-/m0/s1
InChIKeyKSHHBGJHSJLKST-MDNIKOHYSA-N
XLogP3.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E,4S)-3-[(4-fluorophenyl)methoxy]-6-methyl-4-(methylamino)hept-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(2-methylpropyl)-3-phenylmethoxy-1,2-dihydropyrrol-5-one
CID 15948210
(2S)-3-phenylmethoxy-2-propan-2-yl-1,2-dihydropyrrol-5-one
CID 101570283
6-(fluoromethyl)-4-oxo-3-phenylmethoxy-N-propan-2-ylpyran-2-carboxamide
CID 88588072
2-methyl-N-(4-methyl-2-phenylmethoxypent-1-en-3-yl)-4-(trifluoromethoxy)penta-2,4-dienamide
CID 123749466
(6R)-4-[1-(4-fluorophenyl)ethenoxy]-N,6-dimethylcyclohex-3-en-1-amine
CID 129091004
(4-fluorophenyl)methyl (2S)-3-methyl-2-(methylamino)butanoate
CID 132132369
(2S)-3-[(4-fluorophenyl)methoxy]-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one
CID 137491990
3-[(4-Fluorophenyl)methoxy]-2-(2-methylpropyl)-1,2-dihydropyrrol-5-one
CID 137491991
N-[(E)-4-[(4-fluorophenyl)methoxy]-1-methylsulfanylhex-4-en-3-yl]formamide
CID 137492034
(2S)-2-benzyl-3-[(3-fluorophenyl)methoxy]-1,2-dihydropyrrol-5-one
CID 137492070
2-Benzyl-3-[(3-fluorophenyl)methoxy]-1,2-dihydropyrrol-5-one
CID 137492071
(2S)-2-benzyl-3-[(2-fluorophenyl)methoxy]-1,2-dihydropyrrol-5-one
CID 137492083

Frequently Asked Questions

What is the IUPAC name of (E,4S)-3-[(4-fluorophenyl)methoxy]-6-methyl-4-(methylamino)hept-2-enal?
The IUPAC name of (E,4S)-3-[(4-fluorophenyl)methoxy]-6-methyl-4-(methylamino)hept-2-enal (CID 146580146) is (E,4S)-3-[(4-fluorophenyl)methoxy]-6-methyl-4-(methylamino)hept-2-enal.
What is the SMILES notation for (E,4S)-3-[(4-fluorophenyl)methoxy]-6-methyl-4-(methylamino)hept-2-enal?
The canonical SMILES for (E,4S)-3-[(4-fluorophenyl)methoxy]-6-methyl-4-(methylamino)hept-2-enal is CN[C@@H](CC(C)C)/C(=C\C=O)OCc1ccc(F)cc1.
What is the InChIKey of (E,4S)-3-[(4-fluorophenyl)methoxy]-6-methyl-4-(methylamino)hept-2-enal?
The InChIKey is KSHHBGJHSJLKST-MDNIKOHYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-12(2)10-15(18-3)16(8-9-19)20-11-13-4-6-14(17)7-5-13/h4-9,12,15,18H,10-11H2,1-3H3/b16-8+/t15-/m0/s1.
What are the key properties of (E,4S)-3-[(4-fluorophenyl)methoxy]-6-methyl-4-(methylamino)hept-2-enal?
(E,4S)-3-[(4-fluorophenyl)methoxy]-6-methyl-4-(methylamino)hept-2-enal has a molecular weight of 279.36 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-3-[(4-fluorophenyl)methoxy]-6-methyl-4-(methylamino)hept-2-enal is sourced from PubChem (CID 146580146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).