methyl 4-[3-[(4-hexanoyl-3-hydroxyphenoxy)methyl]anilino]-4-oxobutanoate

C24H29NO6 — CID 13477615

IUPACmethyl 4-[3-[(4-hexanoyl-3-hydroxyphenoxy)methyl]anilino]-4-oxobutanoate
SMILESCCCCCC(=O)c1ccc(OCc2cccc(NC(=O)CCC(=O)OC)c2)cc1O
InChIInChI=1S/C24H29NO6/c1-3-4-5-9-21(26)20-11-10-19(15-22(20)27)31-16-17-7-6-8-18(14-17)25-23(28)12-13-24(29)30-2/h6-8,10-11,14-15,27H,3-5,9,12-13,16H2,1-2H3,(H,25,28)
InChIKeyRXEAXPIXEHZBRM-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.63
Rot. Bonds12

About methyl 4-[3-[(4-hexanoyl-3-hydroxyphenoxy)methyl]anilino]-4-oxobutanoate

methyl 4-[3-[(4-hexanoyl-3-hydroxyphenoxy)methyl]anilino]-4-oxobutanoate (PubChem CID 13477615) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is methyl 4-[3-[(4-hexanoyl-3-hydroxyphenoxy)methyl]anilino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[3-[(4-hexanoyl-3-hydroxyphenoxy)methyl]anilino]-4-oxobutanoate
PubChem CID13477615
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Namemethyl 4-[3-[(4-hexanoyl-3-hydroxyphenoxy)methyl]anilino]-4-oxobutanoate
SMILESCCCCCC(=O)c1ccc(OCc2cccc(NC(=O)CCC(=O)OC)c2)cc1O
InChIInChI=1S/C24H29NO6/c1-3-4-5-9-21(26)20-11-10-19(15-22(20)27)31-16-17-7-6-8-18(14-17)25-23(28)12-13-24(29)30-2/h6-8,10-11,14-15,27H,3-5,9,12-13,16H2,1-2H3,(H,25,28)
InChIKeyRXEAXPIXEHZBRM-UHFFFAOYSA-N
XLogP4.63
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 methyl 4-[3-[(4-hexanoyl-3-hydroxyphenoxy)methyl]anilino]-4-oxobutanoate?
The IUPAC name of methyl 4-[3-[(4-hexanoyl-3-hydroxyphenoxy)methyl]anilino]-4-oxobutanoate (CID 13477615) is methyl 4-[3-[(4-hexanoyl-3-hydroxyphenoxy)methyl]anilino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[3-[(4-hexanoyl-3-hydroxyphenoxy)methyl]anilino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[3-[(4-hexanoyl-3-hydroxyphenoxy)methyl]anilino]-4-oxobutanoate is CCCCCC(=O)c1ccc(OCc2cccc(NC(=O)CCC(=O)OC)c2)cc1O.
What is the InChIKey of methyl 4-[3-[(4-hexanoyl-3-hydroxyphenoxy)methyl]anilino]-4-oxobutanoate?
The InChIKey is RXEAXPIXEHZBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO6/c1-3-4-5-9-21(26)20-11-10-19(15-22(20)27)31-16-17-7-6-8-18(14-17)25-23(28)12-13-24(29)30-2/h6-8,10-11,14-15,27H,3-5,9,12-13,16H2,1-2H3,(H,25,28).
What are the key properties of methyl 4-[3-[(4-hexanoyl-3-hydroxyphenoxy)methyl]anilino]-4-oxobutanoate?
methyl 4-[3-[(4-hexanoyl-3-hydroxyphenoxy)methyl]anilino]-4-oxobutanoate has a molecular weight of 427.50 g/mol, XLogP of 4.63, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(4-hexanoyl-3-hydroxyphenoxy)methyl]anilino]-4-oxobutanoate is sourced from PubChem (CID 13477615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).