4-[4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)-3-(3-methylbutoxymethyl)anilino]oxane-4-carboxylic acid

C27H36FNO5 — CID 170280850

IUPAC4-[4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)-3-(3-methylbutoxymethyl)anilino]oxane-4-carboxylic acid
SMILESCOc1c(C)c(C)cc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COCCC(C)C)c1F
InChIInChI=1S/C27H36FNO5/c1-17(2)8-11-34-16-20-15-21(29-27(26(30)31)9-12-33-13-10-27)6-7-22(20)23-14-18(3)19(4)25(32-5)24(23)28/h6-7,14-15,17,29H,8-13,16H2,1-5H3,(H,30,31)
InChIKeyDJCZJNQCLWDVJH-UHFFFAOYSA-N
MW473.59 g/mol
LogP5.73
Rot. Bonds10

About 4-[4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)-3-(3-methylbutoxymethyl)anilino]oxane-4-carboxylic acid

4-[4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)-3-(3-methylbutoxymethyl)anilino]oxane-4-carboxylic acid (PubChem CID 170280850) has the molecular formula C27H36FNO5 and a molecular weight of 473.59 g/mol. Its IUPAC name is 4-[4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)-3-(3-methylbutoxymethyl)anilino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)-3-(3-methylbutoxymethyl)anilino]oxane-4-carboxylic acid
PubChem CID170280850
Molecular FormulaC27H36FNO5
Molecular Weight473.59 g/mol
Exact Mass473.26
IUPAC Name4-[4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)-3-(3-methylbutoxymethyl)anilino]oxane-4-carboxylic acid
SMILESCOc1c(C)c(C)cc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COCCC(C)C)c1F
InChIInChI=1S/C27H36FNO5/c1-17(2)8-11-34-16-20-15-21(29-27(26(30)31)9-12-33-13-10-27)6-7-22(20)23-14-18(3)19(4)25(32-5)24(23)28/h6-7,14-15,17,29H,8-13,16H2,1-5H3,(H,30,31)
InChIKeyDJCZJNQCLWDVJH-UHFFFAOYSA-N
XLogP5.73
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.59
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)-3-(3-methylbutoxymethyl)anilino]oxane-4-carboxylic acid?
The IUPAC name of 4-[4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)-3-(3-methylbutoxymethyl)anilino]oxane-4-carboxylic acid (CID 170280850) is 4-[4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)-3-(3-methylbutoxymethyl)anilino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)-3-(3-methylbutoxymethyl)anilino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)-3-(3-methylbutoxymethyl)anilino]oxane-4-carboxylic acid is COc1c(C)c(C)cc(-c2ccc(NC3(C(=O)O)CCOCC3)cc2COCCC(C)C)c1F.
What is the InChIKey of 4-[4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)-3-(3-methylbutoxymethyl)anilino]oxane-4-carboxylic acid?
The InChIKey is DJCZJNQCLWDVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FNO5/c1-17(2)8-11-34-16-20-15-21(29-27(26(30)31)9-12-33-13-10-27)6-7-22(20)23-14-18(3)19(4)25(32-5)24(23)28/h6-7,14-15,17,29H,8-13,16H2,1-5H3,(H,30,31).
What are the key properties of 4-[4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)-3-(3-methylbutoxymethyl)anilino]oxane-4-carboxylic acid?
4-[4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)-3-(3-methylbutoxymethyl)anilino]oxane-4-carboxylic acid has a molecular weight of 473.59 g/mol, XLogP of 5.73, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-fluoro-3-methoxy-4,5-dimethylphenyl)-3-(3-methylbutoxymethyl)anilino]oxane-4-carboxylic acid is sourced from PubChem (CID 170280850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).