ethyl 2-[2-[2-[4-acetyloxy-2-[(1-ethoxy-1-oxopropan-2-yl)amino]phenoxy]ethoxy]-4-methylanilino]propanoate

C27H36N2O8 — CID 10369291

IUPACethyl 2-[2-[2-[4-acetyloxy-2-[(1-ethoxy-1-oxopropan-2-yl)amino]phenoxy]ethoxy]-4-methylanilino]propanoate
SMILESCCOC(=O)C(C)Nc1cc(OC(C)=O)ccc1OCCOc1cc(C)ccc1NC(C)C(=O)OCC
InChIInChI=1S/C27H36N2O8/c1-7-33-26(31)18(4)28-22-11-9-17(3)15-25(22)36-14-13-35-24-12-10-21(37-20(6)30)16-23(24)29-19(5)27(32)34-8-2/h9-12,15-16,18-19,28-29H,7-8,13-14H2,1-6H3
InChIKeyFBXXWIGEFJZLEI-UHFFFAOYSA-N
MW516.59 g/mol
LogP4.11
Rot. Bonds14

About ethyl 2-[2-[2-[4-acetyloxy-2-[(1-ethoxy-1-oxopropan-2-yl)amino]phenoxy]ethoxy]-4-methylanilino]propanoate

ethyl 2-[2-[2-[4-acetyloxy-2-[(1-ethoxy-1-oxopropan-2-yl)amino]phenoxy]ethoxy]-4-methylanilino]propanoate (PubChem CID 10369291) has the molecular formula C27H36N2O8 and a molecular weight of 516.59 g/mol. Its IUPAC name is ethyl 2-[2-[2-[4-acetyloxy-2-[(1-ethoxy-1-oxopropan-2-yl)amino]phenoxy]ethoxy]-4-methylanilino]propanoate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[4-acetyloxy-2-[(1-ethoxy-1-oxopropan-2-yl)amino]phenoxy]ethoxy]-4-methylanilino]propanoate
PubChem CID10369291
Molecular FormulaC27H36N2O8
Molecular Weight516.59 g/mol
Exact Mass516.25
IUPAC Nameethyl 2-[2-[2-[4-acetyloxy-2-[(1-ethoxy-1-oxopropan-2-yl)amino]phenoxy]ethoxy]-4-methylanilino]propanoate
SMILESCCOC(=O)C(C)Nc1cc(OC(C)=O)ccc1OCCOc1cc(C)ccc1NC(C)C(=O)OCC
InChIInChI=1S/C27H36N2O8/c1-7-33-26(31)18(4)28-22-11-9-17(3)15-25(22)36-14-13-35-24-12-10-21(37-20(6)30)16-23(24)29-19(5)27(32)34-8-2/h9-12,15-16,18-19,28-29H,7-8,13-14H2,1-6H3
InChIKeyFBXXWIGEFJZLEI-UHFFFAOYSA-N
XLogP4.11
TPSA121.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[4-acetyloxy-2-[(1-ethoxy-1-oxopropan-2-yl)amino]phenoxy]ethoxy]-4-methylanilino]propanoate?
The IUPAC name of ethyl 2-[2-[2-[4-acetyloxy-2-[(1-ethoxy-1-oxopropan-2-yl)amino]phenoxy]ethoxy]-4-methylanilino]propanoate (CID 10369291) is ethyl 2-[2-[2-[4-acetyloxy-2-[(1-ethoxy-1-oxopropan-2-yl)amino]phenoxy]ethoxy]-4-methylanilino]propanoate.
What is the SMILES notation for ethyl 2-[2-[2-[4-acetyloxy-2-[(1-ethoxy-1-oxopropan-2-yl)amino]phenoxy]ethoxy]-4-methylanilino]propanoate?
The canonical SMILES for ethyl 2-[2-[2-[4-acetyloxy-2-[(1-ethoxy-1-oxopropan-2-yl)amino]phenoxy]ethoxy]-4-methylanilino]propanoate is CCOC(=O)C(C)Nc1cc(OC(C)=O)ccc1OCCOc1cc(C)ccc1NC(C)C(=O)OCC.
What is the InChIKey of ethyl 2-[2-[2-[4-acetyloxy-2-[(1-ethoxy-1-oxopropan-2-yl)amino]phenoxy]ethoxy]-4-methylanilino]propanoate?
The InChIKey is FBXXWIGEFJZLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O8/c1-7-33-26(31)18(4)28-22-11-9-17(3)15-25(22)36-14-13-35-24-12-10-21(37-20(6)30)16-23(24)29-19(5)27(32)34-8-2/h9-12,15-16,18-19,28-29H,7-8,13-14H2,1-6H3.
What are the key properties of ethyl 2-[2-[2-[4-acetyloxy-2-[(1-ethoxy-1-oxopropan-2-yl)amino]phenoxy]ethoxy]-4-methylanilino]propanoate?
ethyl 2-[2-[2-[4-acetyloxy-2-[(1-ethoxy-1-oxopropan-2-yl)amino]phenoxy]ethoxy]-4-methylanilino]propanoate has a molecular weight of 516.59 g/mol, XLogP of 4.11, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[4-acetyloxy-2-[(1-ethoxy-1-oxopropan-2-yl)amino]phenoxy]ethoxy]-4-methylanilino]propanoate is sourced from PubChem (CID 10369291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).