4-(3-chloro-4-ethylphenyl)-4-methoxyiminobutanoic acid

C13H16ClNO3 — CID 90932224

IUPAC4-(3-chloro-4-ethylphenyl)-4-methoxyiminobutanoic acid
SMILESCCc1ccc(C(CCC(=O)O)=NOC)cc1Cl
InChIInChI=1S/C13H16ClNO3/c1-3-9-4-5-10(8-11(9)14)12(15-18-2)6-7-13(16)17/h4-5,8H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyWKSUZTCNBZSGLO-UHFFFAOYSA-N
MW269.73 g/mol
LogP3.12
Rot. Bonds6

About 4-(3-chloro-4-ethylphenyl)-4-methoxyiminobutanoic acid

4-(3-chloro-4-ethylphenyl)-4-methoxyiminobutanoic acid (PubChem CID 90932224) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 4-(3-chloro-4-ethylphenyl)-4-methoxyiminobutanoic acid.

Molecular Properties

Compound Name4-(3-chloro-4-ethylphenyl)-4-methoxyiminobutanoic acid
PubChem CID90932224
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name4-(3-chloro-4-ethylphenyl)-4-methoxyiminobutanoic acid
SMILESCCc1ccc(C(CCC(=O)O)=NOC)cc1Cl
InChIInChI=1S/C13H16ClNO3/c1-3-9-4-5-10(8-11(9)14)12(15-18-2)6-7-13(16)17/h4-5,8H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyWKSUZTCNBZSGLO-UHFFFAOYSA-N
XLogP3.12
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 53.12
H-Bond Donors ≤ 51
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

(4Z)-4-(3-chlorophenyl)-4-methoxyiminobutanoic acid
CID 44622472
(1Z)-1-(3,4-dichlorophenyl)-1-methoxyiminoheptan-4-one
CID 123450309
(4E)-4-(3,4-dichlorophenyl)-4-methoxyimino-N-phenylbutanamide
CID 87388083
(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
(4Z)-4-(3,4-dichlorophenyl)-N-(2-hydroxypropyl)-4-methoxyiminobutanamide
CID 45101354
cyclopentyl 4-(3,4-dichlorophenyl)-4-methoxyiminobutanoate
CID 75083508
fluoro 3-chloro-4-ethylbenzoate
CID 175246982
(5E)-5-(3,4-dichlorophenyl)-1-(2,4-dimethyl-3-pyridinyl)-5-methoxyiminopentan-2-one
CID 58436802
5-(3,4-dichlorophenyl)-1-(6-fluoro-3-pyridinyl)-5-methoxyiminopentan-2-one
CID 76785955
(E)-1-(3,4-dichlorophenyl)-N-methoxy-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-imine;1-(3,4-dichlorophenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one;4-(3,4-dichlorophenyl)-4-oxobutanoic acid;methanamine;hydrochloride
CID 172985874
N-[3-(3,4-dichlorophenyl)-3-methoxyiminopropyl]methanesulfonamide
CID 75083635

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-ethylphenyl)-4-methoxyiminobutanoic acid?
The IUPAC name of 4-(3-chloro-4-ethylphenyl)-4-methoxyiminobutanoic acid (CID 90932224) is 4-(3-chloro-4-ethylphenyl)-4-methoxyiminobutanoic acid.
What is the SMILES notation for 4-(3-chloro-4-ethylphenyl)-4-methoxyiminobutanoic acid?
The canonical SMILES for 4-(3-chloro-4-ethylphenyl)-4-methoxyiminobutanoic acid is CCc1ccc(C(CCC(=O)O)=NOC)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-ethylphenyl)-4-methoxyiminobutanoic acid?
The InChIKey is WKSUZTCNBZSGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-3-9-4-5-10(8-11(9)14)12(15-18-2)6-7-13(16)17/h4-5,8H,3,6-7H2,1-2H3,(H,16,17).
What are the key properties of 4-(3-chloro-4-ethylphenyl)-4-methoxyiminobutanoic acid?
4-(3-chloro-4-ethylphenyl)-4-methoxyiminobutanoic acid has a molecular weight of 269.73 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-ethylphenyl)-4-methoxyiminobutanoic acid is sourced from PubChem (CID 90932224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).