acetaldehyde;(E)-1-(4-chlorophenyl)-N-methoxyethanimine;(E)-1-(4-chlorophenyl)-N-[1-(2-methylphenyl)ethenoxy]ethanimine

C28H30Cl2N2O3 — CID 142535260

IUPACacetaldehyde;(E)-1-(4-chlorophenyl)-N-methoxyethanimine;(E)-1-(4-chlorophenyl)-N-[1-(2-methylphenyl)ethenoxy]ethanimine
SMILESC=C(O/N=C(\C)c1ccc(Cl)cc1)c1ccccc1C.CC=O.CO/N=C(\C)c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClNO.C9H10ClNO.C2H4O/c1-12-6-4-5-7-17(12)14(3)20-19-13(2)15-8-10-16(18)11-9-15;1-7(11-12-2)8-3-5-9(10)6-4-8;1-2-3/h4-11H,3H2,1-2H3;3-6H,1-2H3;2H,1H3/b19-13+;11-7+;
InChIKeyXGNFYCSZHCVNIW-LSNLPIIMSA-N
MW513.47 g/mol
LogP7.98
Rot. Bonds6

About acetaldehyde;(E)-1-(4-chlorophenyl)-N-methoxyethanimine;(E)-1-(4-chlorophenyl)-N-[1-(2-methylphenyl)ethenoxy]ethanimine

acetaldehyde;(E)-1-(4-chlorophenyl)-N-methoxyethanimine;(E)-1-(4-chlorophenyl)-N-[1-(2-methylphenyl)ethenoxy]ethanimine (PubChem CID 142535260) has the molecular formula C28H30Cl2N2O3 and a molecular weight of 513.47 g/mol. Its IUPAC name is acetaldehyde;(E)-1-(4-chlorophenyl)-N-methoxyethanimine;(E)-1-(4-chlorophenyl)-N-[1-(2-methylphenyl)ethenoxy]ethanimine.

Molecular Properties

Compound Nameacetaldehyde;(E)-1-(4-chlorophenyl)-N-methoxyethanimine;(E)-1-(4-chlorophenyl)-N-[1-(2-methylphenyl)ethenoxy]ethanimine
PubChem CID142535260
Molecular FormulaC28H30Cl2N2O3
Molecular Weight513.47 g/mol
Exact Mass512.16
IUPAC Nameacetaldehyde;(E)-1-(4-chlorophenyl)-N-methoxyethanimine;(E)-1-(4-chlorophenyl)-N-[1-(2-methylphenyl)ethenoxy]ethanimine
SMILESC=C(O/N=C(\C)c1ccc(Cl)cc1)c1ccccc1C.CC=O.CO/N=C(\C)c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClNO.C9H10ClNO.C2H4O/c1-12-6-4-5-7-17(12)14(3)20-19-13(2)15-8-10-16(18)11-9-15;1-7(11-12-2)8-3-5-9(10)6-4-8;1-2-3/h4-11H,3H2,1-2H3;3-6H,1-2H3;2H,1H3/b19-13+;11-7+;
InChIKeyXGNFYCSZHCVNIW-LSNLPIIMSA-N
XLogP7.98
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.47
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

[(Z)-1-(2-methylphenyl)ethylideneamino] acetate
CID 118122967
4-[(Z)-N-methoxy-C-methylcarbonimidoyl]benzaldehyde
CID 142977797
[(E)-1-(2-hydroxyphenyl)ethylideneamino] 4-chlorobenzoate
CID 135520583
(E)-1-(3-chlorophenyl)-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]ethanimine;methyl formate
CID 157024441
(2Z)-N'-ethenyl-2-methoxyimino-2-(2-methylphenyl)ethanimidamide
CID 18713749
2-[2-[C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenyl]-3-methoxybut-2-enoic acid
CID 173246644
[1-(4-fluorophenyl)ethylideneamino] 4-chlorobenzoate
CID 2803461
(2E)-2-[2-[[(E)-1-(4-chlorophenyl)ethylideneamino]oxymethyl]phenyl]-2-methoxyimino-N-methylethanimidoyl chloride
CID 59871403
methyl (E)-3-[2-[[1-(4-chlorophenyl)ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 154420704
N'-(4-chlorobenzoyl)-2-methylbenzohydrazide
CID 795258
N-methoxy-1-(2-methylphenyl)pent-4-en-1-imine
CID 163212329
acetaldehyde;ethane;1-methyl-2-[(2Z)-4-[4-(3-methylphenyl)phenyl]penta-2,4-dien-2-yl]benzene
CID 145465538

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;(E)-1-(4-chlorophenyl)-N-methoxyethanimine;(E)-1-(4-chlorophenyl)-N-[1-(2-methylphenyl)ethenoxy]ethanimine?
The IUPAC name of acetaldehyde;(E)-1-(4-chlorophenyl)-N-methoxyethanimine;(E)-1-(4-chlorophenyl)-N-[1-(2-methylphenyl)ethenoxy]ethanimine (CID 142535260) is acetaldehyde;(E)-1-(4-chlorophenyl)-N-methoxyethanimine;(E)-1-(4-chlorophenyl)-N-[1-(2-methylphenyl)ethenoxy]ethanimine.
What is the SMILES notation for acetaldehyde;(E)-1-(4-chlorophenyl)-N-methoxyethanimine;(E)-1-(4-chlorophenyl)-N-[1-(2-methylphenyl)ethenoxy]ethanimine?
The canonical SMILES for acetaldehyde;(E)-1-(4-chlorophenyl)-N-methoxyethanimine;(E)-1-(4-chlorophenyl)-N-[1-(2-methylphenyl)ethenoxy]ethanimine is C=C(O/N=C(\C)c1ccc(Cl)cc1)c1ccccc1C.CC=O.CO/N=C(\C)c1ccc(Cl)cc1.
What is the InChIKey of acetaldehyde;(E)-1-(4-chlorophenyl)-N-methoxyethanimine;(E)-1-(4-chlorophenyl)-N-[1-(2-methylphenyl)ethenoxy]ethanimine?
The InChIKey is XGNFYCSZHCVNIW-LSNLPIIMSA-N. The full InChI is InChI=1S/C17H16ClNO.C9H10ClNO.C2H4O/c1-12-6-4-5-7-17(12)14(3)20-19-13(2)15-8-10-16(18)11-9-15;1-7(11-12-2)8-3-5-9(10)6-4-8;1-2-3/h4-11H,3H2,1-2H3;3-6H,1-2H3;2H,1H3/b19-13+;11-7+;.
What are the key properties of acetaldehyde;(E)-1-(4-chlorophenyl)-N-methoxyethanimine;(E)-1-(4-chlorophenyl)-N-[1-(2-methylphenyl)ethenoxy]ethanimine?
acetaldehyde;(E)-1-(4-chlorophenyl)-N-methoxyethanimine;(E)-1-(4-chlorophenyl)-N-[1-(2-methylphenyl)ethenoxy]ethanimine has a molecular weight of 513.47 g/mol, XLogP of 7.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;(E)-1-(4-chlorophenyl)-N-methoxyethanimine;(E)-1-(4-chlorophenyl)-N-[1-(2-methylphenyl)ethenoxy]ethanimine is sourced from PubChem (CID 142535260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).