2-[3-[2-[2-(4-aminophenyl)acetyl]oxyethoxy]-2,2-bis[2-[2-(4-aminophenyl)acetyl]oxyethoxymethyl]propoxy]ethyl 2-(4-aminophenyl)acetate

C45H56N4O12 — CID 59273590

IUPAC2-[3-[2-[2-(4-aminophenyl)acetyl]oxyethoxy]-2,2-bis[2-[2-(4-aminophenyl)acetyl]oxyethoxymethyl]propoxy]ethyl 2-(4-aminophenyl)acetate
SMILESNc1ccc(CC(=O)OCCOCC(COCCOC(=O)Cc2ccc(N)cc2)(COCCOC(=O)Cc2ccc(N)cc2)COCCOC(=O)Cc2ccc(N)cc2)cc1
InChIInChI=1S/C45H56N4O12/c46-37-9-1-33(2-10-37)25-41(50)58-21-17-54-29-45(30-55-18-22-59-42(51)26-34-3-11-38(47)12-4-34,31-56-19-23-60-43(52)27-35-5-13-39(48)14-6-35)32-57-20-24-61-44(53)28-36-7-15-40(49)16-8-36/h1-16H,17-32,46-49H2
InChIKeyPOUBUJNZEANBIU-UHFFFAOYSA-N
MW844.96 g/mol
LogP3.51
Rot. Bonds28

About 2-[3-[2-[2-(4-aminophenyl)acetyl]oxyethoxy]-2,2-bis[2-[2-(4-aminophenyl)acetyl]oxyethoxymethyl]propoxy]ethyl 2-(4-aminophenyl)acetate

2-[3-[2-[2-(4-aminophenyl)acetyl]oxyethoxy]-2,2-bis[2-[2-(4-aminophenyl)acetyl]oxyethoxymethyl]propoxy]ethyl 2-(4-aminophenyl)acetate (PubChem CID 59273590) has the molecular formula C45H56N4O12 and a molecular weight of 844.96 g/mol. Its IUPAC name is 2-[3-[2-[2-(4-aminophenyl)acetyl]oxyethoxy]-2,2-bis[2-[2-(4-aminophenyl)acetyl]oxyethoxymethyl]propoxy]ethyl 2-(4-aminophenyl)acetate.

Molecular Properties

Compound Name2-[3-[2-[2-(4-aminophenyl)acetyl]oxyethoxy]-2,2-bis[2-[2-(4-aminophenyl)acetyl]oxyethoxymethyl]propoxy]ethyl 2-(4-aminophenyl)acetate
PubChem CID59273590
Molecular FormulaC45H56N4O12
Molecular Weight844.96 g/mol
Exact Mass844.39
IUPAC Name2-[3-[2-[2-(4-aminophenyl)acetyl]oxyethoxy]-2,2-bis[2-[2-(4-aminophenyl)acetyl]oxyethoxymethyl]propoxy]ethyl 2-(4-aminophenyl)acetate
SMILESNc1ccc(CC(=O)OCCOCC(COCCOC(=O)Cc2ccc(N)cc2)(COCCOC(=O)Cc2ccc(N)cc2)COCCOC(=O)Cc2ccc(N)cc2)cc1
InChIInChI=1S/C45H56N4O12/c46-37-9-1-33(2-10-37)25-41(50)58-21-17-54-29-45(30-55-18-22-59-42(51)26-34-3-11-38(47)12-4-34,31-56-19-23-60-43(52)27-35-5-13-39(48)14-6-35)32-57-20-24-61-44(53)28-36-7-15-40(49)16-8-36/h1-16H,17-32,46-49H2
InChIKeyPOUBUJNZEANBIU-UHFFFAOYSA-N
XLogP3.51
TPSA246.20 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.96
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-(4-aminophenyl)acetate
CID 104563048
amino 2-(4-aminophenyl)acetate
CID 66872043
2-(4-aminophenyl)ethaneperoxoic acid
CID 19931513
[2-(4-aminophenyl)acetyl]oxymercury
CID 140524085
2-(2-hydroxyethoxy)ethyl 3-(4-aminophenyl)propanoate
CID 61316404
2-propoxyethyl 3-(4-aminophenyl)propanoate
CID 63687090
2-[2-(4-sulfanylphenyl)acetyl]oxyethyl 2-(4-sulfanylphenyl)acetate
CID 158542822
prop-2-enyl 2-(4-aminophenyl)acetate
CID 91683020
2-pyrrolidin-1-ylethyl 2-(4-aminophenyl)acetate
CID 89180853
methyl 2-(4-aminophenyl)acetate;hydrochloride
CID 12918864
2-methylpropyl 2-(4-aminophenyl)acetate
CID 20504770
2-(2-aminoethoxy)ethyl 2-(4-nitrophenyl)acetate
CID 175076567

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-(4-aminophenyl)acetyl]oxyethoxy]-2,2-bis[2-[2-(4-aminophenyl)acetyl]oxyethoxymethyl]propoxy]ethyl 2-(4-aminophenyl)acetate?
The IUPAC name of 2-[3-[2-[2-(4-aminophenyl)acetyl]oxyethoxy]-2,2-bis[2-[2-(4-aminophenyl)acetyl]oxyethoxymethyl]propoxy]ethyl 2-(4-aminophenyl)acetate (CID 59273590) is 2-[3-[2-[2-(4-aminophenyl)acetyl]oxyethoxy]-2,2-bis[2-[2-(4-aminophenyl)acetyl]oxyethoxymethyl]propoxy]ethyl 2-(4-aminophenyl)acetate.
What is the SMILES notation for 2-[3-[2-[2-(4-aminophenyl)acetyl]oxyethoxy]-2,2-bis[2-[2-(4-aminophenyl)acetyl]oxyethoxymethyl]propoxy]ethyl 2-(4-aminophenyl)acetate?
The canonical SMILES for 2-[3-[2-[2-(4-aminophenyl)acetyl]oxyethoxy]-2,2-bis[2-[2-(4-aminophenyl)acetyl]oxyethoxymethyl]propoxy]ethyl 2-(4-aminophenyl)acetate is Nc1ccc(CC(=O)OCCOCC(COCCOC(=O)Cc2ccc(N)cc2)(COCCOC(=O)Cc2ccc(N)cc2)COCCOC(=O)Cc2ccc(N)cc2)cc1.
What is the InChIKey of 2-[3-[2-[2-(4-aminophenyl)acetyl]oxyethoxy]-2,2-bis[2-[2-(4-aminophenyl)acetyl]oxyethoxymethyl]propoxy]ethyl 2-(4-aminophenyl)acetate?
The InChIKey is POUBUJNZEANBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H56N4O12/c46-37-9-1-33(2-10-37)25-41(50)58-21-17-54-29-45(30-55-18-22-59-42(51)26-34-3-11-38(47)12-4-34,31-56-19-23-60-43(52)27-35-5-13-39(48)14-6-35)32-57-20-24-61-44(53)28-36-7-15-40(49)16-8-36/h1-16H,17-32,46-49H2.
What are the key properties of 2-[3-[2-[2-(4-aminophenyl)acetyl]oxyethoxy]-2,2-bis[2-[2-(4-aminophenyl)acetyl]oxyethoxymethyl]propoxy]ethyl 2-(4-aminophenyl)acetate?
2-[3-[2-[2-(4-aminophenyl)acetyl]oxyethoxy]-2,2-bis[2-[2-(4-aminophenyl)acetyl]oxyethoxymethyl]propoxy]ethyl 2-(4-aminophenyl)acetate has a molecular weight of 844.96 g/mol, XLogP of 3.51, 28 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[2-(4-aminophenyl)acetyl]oxyethoxy]-2,2-bis[2-[2-(4-aminophenyl)acetyl]oxyethoxymethyl]propoxy]ethyl 2-(4-aminophenyl)acetate is sourced from PubChem (CID 59273590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).