3-[2-[2-(4-butanoyl-3-hydroxy-2-methylphenoxy)ethoxy]ethylamino]benzoic acid

C22H27NO6 — CID 168958338

IUPAC3-[2-[2-(4-butanoyl-3-hydroxy-2-methylphenoxy)ethoxy]ethylamino]benzoic acid
SMILESCCCC(=O)c1ccc(OCCOCCNc2cccc(C(=O)O)c2)c(C)c1O
InChIInChI=1S/C22H27NO6/c1-3-5-19(24)18-8-9-20(15(2)21(18)25)29-13-12-28-11-10-23-17-7-4-6-16(14-17)22(26)27/h4,6-9,14,23,25H,3,5,10-13H2,1-2H3,(H,26,27)
InChIKeyPGIFWJSTIROASI-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.89
Rot. Bonds12

About 3-[2-[2-(4-butanoyl-3-hydroxy-2-methylphenoxy)ethoxy]ethylamino]benzoic acid

3-[2-[2-(4-butanoyl-3-hydroxy-2-methylphenoxy)ethoxy]ethylamino]benzoic acid (PubChem CID 168958338) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is 3-[2-[2-(4-butanoyl-3-hydroxy-2-methylphenoxy)ethoxy]ethylamino]benzoic acid.

Molecular Properties

Compound Name3-[2-[2-(4-butanoyl-3-hydroxy-2-methylphenoxy)ethoxy]ethylamino]benzoic acid
PubChem CID168958338
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name3-[2-[2-(4-butanoyl-3-hydroxy-2-methylphenoxy)ethoxy]ethylamino]benzoic acid
SMILESCCCC(=O)c1ccc(OCCOCCNc2cccc(C(=O)O)c2)c(C)c1O
InChIInChI=1S/C22H27NO6/c1-3-5-19(24)18-8-9-20(15(2)21(18)25)29-13-12-28-11-10-23-17-7-4-6-16(14-17)22(26)27/h4,6-9,14,23,25H,3,5,10-13H2,1-2H3,(H,26,27)
InChIKeyPGIFWJSTIROASI-UHFFFAOYSA-N
XLogP3.89
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(4-butanoyl-3-hydroxy-2-methylphenoxy)pentoxy]-2-methylbenzoic acid
CID 168958478
3-(2-ethoxyethylamino)benzoic acid
CID 102822375
4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methylbenzoic acid
CID 90643903
3-[4-[4-(4-fluoro-4-methylpentanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxybenzoic acid
CID 118447135
4-[(E)-4-(4-butanoyl-3-hydroxy-2-methylphenoxy)but-2-enoxy]-3-methoxybenzoic acid
CID 168958353
3-[2-[2-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]ethylamino]ethoxy]-4-methoxybenzoic acid
CID 168958318
1-(2-hydroxy-4-methoxy-3-methylphenyl)butan-1-one
CID 13287046
3-[2-(3-methylphenoxy)ethylamino]benzoic acid
CID 82096040
2-(2-anilinoethoxy)ethyl butanoate
CID 102065089
4-[2-[2-(4-butanoyl-3-hydroxy-2-methylphenoxy)ethylsulfonyl]ethoxy]-2-chlorobenzoic acid
CID 168958541
2-fluoro-5-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]benzoic acid
CID 90643902
3-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]-4-methoxybenzoic acid
CID 90643896

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(4-butanoyl-3-hydroxy-2-methylphenoxy)ethoxy]ethylamino]benzoic acid?
The IUPAC name of 3-[2-[2-(4-butanoyl-3-hydroxy-2-methylphenoxy)ethoxy]ethylamino]benzoic acid (CID 168958338) is 3-[2-[2-(4-butanoyl-3-hydroxy-2-methylphenoxy)ethoxy]ethylamino]benzoic acid.
What is the SMILES notation for 3-[2-[2-(4-butanoyl-3-hydroxy-2-methylphenoxy)ethoxy]ethylamino]benzoic acid?
The canonical SMILES for 3-[2-[2-(4-butanoyl-3-hydroxy-2-methylphenoxy)ethoxy]ethylamino]benzoic acid is CCCC(=O)c1ccc(OCCOCCNc2cccc(C(=O)O)c2)c(C)c1O.
What is the InChIKey of 3-[2-[2-(4-butanoyl-3-hydroxy-2-methylphenoxy)ethoxy]ethylamino]benzoic acid?
The InChIKey is PGIFWJSTIROASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6/c1-3-5-19(24)18-8-9-20(15(2)21(18)25)29-13-12-28-11-10-23-17-7-4-6-16(14-17)22(26)27/h4,6-9,14,23,25H,3,5,10-13H2,1-2H3,(H,26,27).
What are the key properties of 3-[2-[2-(4-butanoyl-3-hydroxy-2-methylphenoxy)ethoxy]ethylamino]benzoic acid?
3-[2-[2-(4-butanoyl-3-hydroxy-2-methylphenoxy)ethoxy]ethylamino]benzoic acid has a molecular weight of 401.46 g/mol, XLogP of 3.89, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(4-butanoyl-3-hydroxy-2-methylphenoxy)ethoxy]ethylamino]benzoic acid is sourced from PubChem (CID 168958338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).