4-[3-chloro-4-(2-methoxyethoxy)anilino]-2,2-dimethyl-4-oxobutanoic acid

C15H20ClNO5 — CID 119133689

IUPAC4-[3-chloro-4-(2-methoxyethoxy)anilino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCOCCOc1ccc(NC(=O)CC(C)(C)C(=O)O)cc1Cl
InChIInChI=1S/C15H20ClNO5/c1-15(2,14(19)20)9-13(18)17-10-4-5-12(11(16)8-10)22-7-6-21-3/h4-5,8H,6-7,9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeySRRRLIYIRLXVLA-UHFFFAOYSA-N
MW329.78 g/mol
LogP2.80
Rot. Bonds8

About 4-[3-chloro-4-(2-methoxyethoxy)anilino]-2,2-dimethyl-4-oxobutanoic acid

4-[3-chloro-4-(2-methoxyethoxy)anilino]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 119133689) has the molecular formula C15H20ClNO5 and a molecular weight of 329.78 g/mol. Its IUPAC name is 4-[3-chloro-4-(2-methoxyethoxy)anilino]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-chloro-4-(2-methoxyethoxy)anilino]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID119133689
Molecular FormulaC15H20ClNO5
Molecular Weight329.78 g/mol
Exact Mass329.10
IUPAC Name4-[3-chloro-4-(2-methoxyethoxy)anilino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCOCCOc1ccc(NC(=O)CC(C)(C)C(=O)O)cc1Cl
InChIInChI=1S/C15H20ClNO5/c1-15(2,14(19)20)9-13(18)17-10-4-5-12(11(16)8-10)22-7-6-21-3/h4-5,8H,6-7,9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeySRRRLIYIRLXVLA-UHFFFAOYSA-N
XLogP2.80
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-chloro-4-(2-methoxyethoxy)phenyl]prop-2-enamide
CID 175055653
N-[3-chloro-4-(2-methoxyethoxy)phenyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 47067788
(2R)-N-[3-chloro-4-(2-methoxyethoxy)phenyl]-2-cyclopropyl-2-methoxypropanamide
CID 100709951
1-[3-chloro-4-(2-methoxyethoxy)phenyl]-3-propylurea
CID 47349978
N-(3-chloro-4-propoxyphenyl)-2-(2-methoxyethylamino)acetamide
CID 79281917
(2R)-N-[3-chloro-4-(2-methoxyethoxy)phenyl]-2-methoxy-2-methylheptanamide
CID 100702581
N-[3-chloro-4-(2-methoxyethoxy)phenyl]-1-methylcyclopentane-1-carboxamide
CID 95161970
(2R)-N-[3-chloro-4-(2-methoxyethoxy)phenyl]-2-ethoxy-2,4-dimethylpentanamide
CID 100724136
(2R)-N-[3-chloro-4-(2-methoxyethoxy)phenyl]-2-ethoxy-2-methylhexanamide
CID 100727920
3-amino-N-(3-chloro-4-propoxyphenyl)-2,2-dimethylpropanamide
CID 81489388
N-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-methyl-1H-imidazole-4-carboxamide
CID 127267538
(2R)-N-[3-chloro-4-(2-methoxyethoxy)phenyl]-2-methyl-2-propoxyheptanamide
CID 100712148

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(2-methoxyethoxy)anilino]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[3-chloro-4-(2-methoxyethoxy)anilino]-2,2-dimethyl-4-oxobutanoic acid (CID 119133689) is 4-[3-chloro-4-(2-methoxyethoxy)anilino]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-chloro-4-(2-methoxyethoxy)anilino]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[3-chloro-4-(2-methoxyethoxy)anilino]-2,2-dimethyl-4-oxobutanoic acid is COCCOc1ccc(NC(=O)CC(C)(C)C(=O)O)cc1Cl.
What is the InChIKey of 4-[3-chloro-4-(2-methoxyethoxy)anilino]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is SRRRLIYIRLXVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO5/c1-15(2,14(19)20)9-13(18)17-10-4-5-12(11(16)8-10)22-7-6-21-3/h4-5,8H,6-7,9H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 4-[3-chloro-4-(2-methoxyethoxy)anilino]-2,2-dimethyl-4-oxobutanoic acid?
4-[3-chloro-4-(2-methoxyethoxy)anilino]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 329.78 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(2-methoxyethoxy)anilino]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 119133689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).