4-(5-chloro-N-formyl-2-methoxyanilino)butanoic acid

C12H14ClNO4 — CID 20848146

IUPAC4-(5-chloro-N-formyl-2-methoxyanilino)butanoic acid
SMILESCOc1ccc(Cl)cc1N(C=O)CCCC(=O)O
InChIInChI=1S/C12H14ClNO4/c1-18-11-5-4-9(13)7-10(11)14(8-15)6-2-3-12(16)17/h4-5,7-8H,2-3,6H2,1H3,(H,16,17)
InChIKeyDJZNLMXYHVJKHM-UHFFFAOYSA-N
MW271.70 g/mol
LogP2.18
Rot. Bonds7

About 4-(5-chloro-N-formyl-2-methoxyanilino)butanoic acid

4-(5-chloro-N-formyl-2-methoxyanilino)butanoic acid (PubChem CID 20848146) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is 4-(5-chloro-N-formyl-2-methoxyanilino)butanoic acid.

Molecular Properties

Compound Name4-(5-chloro-N-formyl-2-methoxyanilino)butanoic acid
PubChem CID20848146
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name4-(5-chloro-N-formyl-2-methoxyanilino)butanoic acid
SMILESCOc1ccc(Cl)cc1N(C=O)CCCC(=O)O
InChIInChI=1S/C12H14ClNO4/c1-18-11-5-4-9(13)7-10(11)14(8-15)6-2-3-12(16)17/h4-5,7-8H,2-3,6H2,1H3,(H,16,17)
InChIKeyDJZNLMXYHVJKHM-UHFFFAOYSA-N
XLogP2.18
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-N-formyl-2-methoxyanilino)propanoic acid
CID 20848120
3-[5-chloro-2-methoxy-N-(2-methylpropyl)anilino]propanoic acid
CID 82319286
3-[(5-chloro-2-methoxyphenyl)methyl-ethylamino]propanoic acid
CID 61010059
3-[5-chloro-N-(cyclopropanecarbonyl)-2-methoxyanilino]propanoic acid
CID 82321223
4-[[2-(5-chloro-2-methoxyphenyl)acetyl]-methylamino]butanoic acid
CID 43092874
4-(2,5-dimethoxy-N-propylanilino)butanoic acid
CID 100521422
5-(5-chloro-2-methoxyphenyl)pentanoic acid
CID 93186212
N-[2-(N-acetyl-5-chloro-2-methoxyanilino)ethyl]pentanamide
CID 113060271
4-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)butanoic acid
CID 50895272
4-(3-chloro-N-ethyl-4-methoxyanilino)butanoic acid
CID 100521803
4-(5-bromo-2-methoxy-N-methylanilino)butanoic acid
CID 115218519
2-(5-chloro-N-formyl-2-methoxyanilino)-3-methylbutanoic acid
CID 20848097

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-N-formyl-2-methoxyanilino)butanoic acid?
The IUPAC name of 4-(5-chloro-N-formyl-2-methoxyanilino)butanoic acid (CID 20848146) is 4-(5-chloro-N-formyl-2-methoxyanilino)butanoic acid.
What is the SMILES notation for 4-(5-chloro-N-formyl-2-methoxyanilino)butanoic acid?
The canonical SMILES for 4-(5-chloro-N-formyl-2-methoxyanilino)butanoic acid is COc1ccc(Cl)cc1N(C=O)CCCC(=O)O.
What is the InChIKey of 4-(5-chloro-N-formyl-2-methoxyanilino)butanoic acid?
The InChIKey is DJZNLMXYHVJKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-18-11-5-4-9(13)7-10(11)14(8-15)6-2-3-12(16)17/h4-5,7-8H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 4-(5-chloro-N-formyl-2-methoxyanilino)butanoic acid?
4-(5-chloro-N-formyl-2-methoxyanilino)butanoic acid has a molecular weight of 271.70 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-N-formyl-2-methoxyanilino)butanoic acid is sourced from PubChem (CID 20848146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).