(1Z)-1-(3,4-dichlorophenyl)-1-methoxyiminoheptan-4-one

C14H17Cl2NO2 — CID 123450309

IUPAC(1Z)-1-(3,4-dichlorophenyl)-1-methoxyiminoheptan-4-one
SMILESCCCC(=O)CC/C(=N/OC)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H17Cl2NO2/c1-3-4-11(18)6-8-14(17-19-2)10-5-7-12(15)13(16)9-10/h5,7,9H,3-4,6,8H2,1-2H3/b17-14-
InChIKeyBGKODLOFOMSQJB-VKAVYKQESA-N
MW302.20 g/mol
LogP4.49
Rot. Bonds7

About (1Z)-1-(3,4-dichlorophenyl)-1-methoxyiminoheptan-4-one

(1Z)-1-(3,4-dichlorophenyl)-1-methoxyiminoheptan-4-one (PubChem CID 123450309) has the molecular formula C14H17Cl2NO2 and a molecular weight of 302.20 g/mol. Its IUPAC name is (1Z)-1-(3,4-dichlorophenyl)-1-methoxyiminoheptan-4-one.

Molecular Properties

Compound Name(1Z)-1-(3,4-dichlorophenyl)-1-methoxyiminoheptan-4-one
PubChem CID123450309
Molecular FormulaC14H17Cl2NO2
Molecular Weight302.20 g/mol
Exact Mass301.06
IUPAC Name(1Z)-1-(3,4-dichlorophenyl)-1-methoxyiminoheptan-4-one
SMILESCCCC(=O)CC/C(=N/OC)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H17Cl2NO2/c1-3-4-11(18)6-8-14(17-19-2)10-5-7-12(15)13(16)9-10/h5,7,9H,3-4,6,8H2,1-2H3/b17-14-
InChIKeyBGKODLOFOMSQJB-VKAVYKQESA-N
XLogP4.49
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-(3,4-dichlorophenyl)-5-methoxyimino-1-(2-methylpyrimidin-5-yl)pentan-2-one
CID 58436870
(5E)-5-(3,4-dichlorophenyl)-5-methoxyimino-1-(6-methyl-3-pyridinyl)pentan-2-one
CID 58436814
5-(3,4-dichlorophenyl)-1-(6-fluoro-3-pyridinyl)-5-methoxyiminopentan-2-one
CID 76785955
(5E)-5-(3,4-dichlorophenyl)-1-(2,4-dimethyl-3-pyridinyl)-5-methoxyiminopentan-2-one
CID 58436802
(4E)-4-(3,4-dichlorophenyl)-4-methoxyimino-N-phenylbutanamide
CID 87388083
4-(3-chloro-4-ethylphenyl)-4-methoxyiminobutanoic acid
CID 90932224
(4Z)-4-(3,4-dichlorophenyl)-N-(2-hydroxypropyl)-4-methoxyiminobutanamide
CID 45101354
cyclopentyl 4-(3,4-dichlorophenyl)-4-methoxyiminobutanoate
CID 75083508
N-[3-(3,4-dichlorophenyl)-3-methoxyiminopropyl]methanesulfonamide
CID 75083635
1-(3,4-dichlorophenyl)-N-methoxy-3-(2H-tetrazol-5-yl)propan-1-imine
CID 75083513
(4Z)-4-(3,4-dichlorophenyl)-4-methoxyimino-N-pyrrolidin-3-ylbutanamide
CID 45101407
4-(3,4-dichlorophenyl)-N-(3,5-dimethylpyrazin-2-yl)-4-methoxyiminobutanamide
CID 75083596

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-(3,4-dichlorophenyl)-1-methoxyiminoheptan-4-one?
The IUPAC name of (1Z)-1-(3,4-dichlorophenyl)-1-methoxyiminoheptan-4-one (CID 123450309) is (1Z)-1-(3,4-dichlorophenyl)-1-methoxyiminoheptan-4-one.
What is the SMILES notation for (1Z)-1-(3,4-dichlorophenyl)-1-methoxyiminoheptan-4-one?
The canonical SMILES for (1Z)-1-(3,4-dichlorophenyl)-1-methoxyiminoheptan-4-one is CCCC(=O)CC/C(=N/OC)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (1Z)-1-(3,4-dichlorophenyl)-1-methoxyiminoheptan-4-one?
The InChIKey is BGKODLOFOMSQJB-VKAVYKQESA-N. The full InChI is InChI=1S/C14H17Cl2NO2/c1-3-4-11(18)6-8-14(17-19-2)10-5-7-12(15)13(16)9-10/h5,7,9H,3-4,6,8H2,1-2H3/b17-14-.
What are the key properties of (1Z)-1-(3,4-dichlorophenyl)-1-methoxyiminoheptan-4-one?
(1Z)-1-(3,4-dichlorophenyl)-1-methoxyiminoheptan-4-one has a molecular weight of 302.20 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(3,4-dichlorophenyl)-1-methoxyiminoheptan-4-one is sourced from PubChem (CID 123450309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).