bis[[2-(4-aminophenoxy)acetyl]oxymethyl] hexanedioate

C24H28N2O10 — CID 59445400

IUPACbis[[2-(4-aminophenoxy)acetyl]oxymethyl] hexanedioate
SMILESNc1ccc(OCC(=O)OCOC(=O)CCCCC(=O)OCOC(=O)COc2ccc(N)cc2)cc1
InChIInChI=1S/C24H28N2O10/c25-17-5-9-19(10-6-17)31-13-23(29)35-15-33-21(27)3-1-2-4-22(28)34-16-36-24(30)14-32-20-11-7-18(26)8-12-20/h5-12H,1-4,13-16,25-26H2
InChIKeyYWHAGLPKHNKLFZ-UHFFFAOYSA-N
MW504.49 g/mol
LogP1.96
Rot. Bonds15

About bis[[2-(4-aminophenoxy)acetyl]oxymethyl] hexanedioate

bis[[2-(4-aminophenoxy)acetyl]oxymethyl] hexanedioate (PubChem CID 59445400) has the molecular formula C24H28N2O10 and a molecular weight of 504.49 g/mol. Its IUPAC name is bis[[2-(4-aminophenoxy)acetyl]oxymethyl] hexanedioate.

Molecular Properties

Compound Namebis[[2-(4-aminophenoxy)acetyl]oxymethyl] hexanedioate
PubChem CID59445400
Molecular FormulaC24H28N2O10
Molecular Weight504.49 g/mol
Exact Mass504.17
IUPAC Namebis[[2-(4-aminophenoxy)acetyl]oxymethyl] hexanedioate
SMILESNc1ccc(OCC(=O)OCOC(=O)CCCCC(=O)OCOC(=O)COc2ccc(N)cc2)cc1
InChIInChI=1S/C24H28N2O10/c25-17-5-9-19(10-6-17)31-13-23(29)35-15-33-21(27)3-1-2-4-22(28)34-16-36-24(30)14-32-20-11-7-18(26)8-12-20/h5-12H,1-4,13-16,25-26H2
InChIKeyYWHAGLPKHNKLFZ-UHFFFAOYSA-N
XLogP1.96
TPSA175.70 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.49
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

azane;bis[[2-(4-aminophenoxy)acetyl]oxymethyl] hexanedioate;bis[[2-(4-nitrophenoxy)acetyl]oxymethyl] hexanedioate;formic acid
CID 159172699
(4-aminophenyl) 6-(4-aminophenoxy)hexanoate
CID 86294322
2,2,2-trifluoroethoxymethyl 2-(4-aminophenoxy)acetate
CID 106705737
phenylmethoxymethyl 2-(4-aminophenoxy)acetate
CID 102940304
[3-(ethylamino)-3-oxopropyl] 2-(4-aminophenoxy)acetate
CID 62326119
(4-methylphenyl)methyl 2-(4-aminophenoxy)acetate
CID 61321197
(4-fluorophenyl)methyl 2-(4-aminophenoxy)acetate
CID 61321388
6-(4-aminophenoxy)hexanoic acid
CID 3028577
4-(4-aminophenoxy)butanoic acid
CID 14451763
3-methoxypropyl 3-(4-aminophenoxy)propanoate
CID 61310802
(4-aminophenyl) hexadecanoate
CID 12781238
[2-[cyclopropyl(methyl)amino]-2-oxoethyl] 2-(4-aminophenoxy)acetate
CID 61489511

Frequently Asked Questions

What is the IUPAC name of bis[[2-(4-aminophenoxy)acetyl]oxymethyl] hexanedioate?
The IUPAC name of bis[[2-(4-aminophenoxy)acetyl]oxymethyl] hexanedioate (CID 59445400) is bis[[2-(4-aminophenoxy)acetyl]oxymethyl] hexanedioate.
What is the SMILES notation for bis[[2-(4-aminophenoxy)acetyl]oxymethyl] hexanedioate?
The canonical SMILES for bis[[2-(4-aminophenoxy)acetyl]oxymethyl] hexanedioate is Nc1ccc(OCC(=O)OCOC(=O)CCCCC(=O)OCOC(=O)COc2ccc(N)cc2)cc1.
What is the InChIKey of bis[[2-(4-aminophenoxy)acetyl]oxymethyl] hexanedioate?
The InChIKey is YWHAGLPKHNKLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O10/c25-17-5-9-19(10-6-17)31-13-23(29)35-15-33-21(27)3-1-2-4-22(28)34-16-36-24(30)14-32-20-11-7-18(26)8-12-20/h5-12H,1-4,13-16,25-26H2.
What are the key properties of bis[[2-(4-aminophenoxy)acetyl]oxymethyl] hexanedioate?
bis[[2-(4-aminophenoxy)acetyl]oxymethyl] hexanedioate has a molecular weight of 504.49 g/mol, XLogP of 1.96, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[2-(4-aminophenoxy)acetyl]oxymethyl] hexanedioate is sourced from PubChem (CID 59445400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).