(E)-3-[4-[bis(2-acetyloxyethyl)amino]phenyl]-2-methylprop-2-enoic acid

C18H23NO6 — CID 170873135

IUPAC(E)-3-[4-[bis(2-acetyloxyethyl)amino]phenyl]-2-methylprop-2-enoic acid
SMILESCC(=O)OCCN(CCOC(C)=O)c1ccc(/C=C(\C)C(=O)O)cc1
InChIInChI=1S/C18H23NO6/c1-13(18(22)23)12-16-4-6-17(7-5-16)19(8-10-24-14(2)20)9-11-25-15(3)21/h4-7,12H,8-11H2,1-3H3,(H,22,23)/b13-12+
InChIKeyIAJMKQCCWWTEDG-OUKQBFOZSA-N
MW349.38 g/mol
LogP2.11
Rot. Bonds9

About (E)-3-[4-[bis(2-acetyloxyethyl)amino]phenyl]-2-methylprop-2-enoic acid

(E)-3-[4-[bis(2-acetyloxyethyl)amino]phenyl]-2-methylprop-2-enoic acid (PubChem CID 170873135) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is (E)-3-[4-[bis(2-acetyloxyethyl)amino]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[bis(2-acetyloxyethyl)amino]phenyl]-2-methylprop-2-enoic acid
PubChem CID170873135
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Name(E)-3-[4-[bis(2-acetyloxyethyl)amino]phenyl]-2-methylprop-2-enoic acid
SMILESCC(=O)OCCN(CCOC(C)=O)c1ccc(/C=C(\C)C(=O)O)cc1
InChIInChI=1S/C18H23NO6/c1-13(18(22)23)12-16-4-6-17(7-5-16)19(8-10-24-14(2)20)9-11-25-15(3)21/h4-7,12H,8-11H2,1-3H3,(H,22,23)/b13-12+
InChIKeyIAJMKQCCWWTEDG-OUKQBFOZSA-N
XLogP2.11
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[bis(2-acetyloxyethyl)amino]phenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[4-[bis(2-acetyloxyethyl)amino]phenyl]-2-methylprop-2-enoic acid (CID 170873135) is (E)-3-[4-[bis(2-acetyloxyethyl)amino]phenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[bis(2-acetyloxyethyl)amino]phenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[bis(2-acetyloxyethyl)amino]phenyl]-2-methylprop-2-enoic acid is CC(=O)OCCN(CCOC(C)=O)c1ccc(/C=C(\C)C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[bis(2-acetyloxyethyl)amino]phenyl]-2-methylprop-2-enoic acid?
The InChIKey is IAJMKQCCWWTEDG-OUKQBFOZSA-N. The full InChI is InChI=1S/C18H23NO6/c1-13(18(22)23)12-16-4-6-17(7-5-16)19(8-10-24-14(2)20)9-11-25-15(3)21/h4-7,12H,8-11H2,1-3H3,(H,22,23)/b13-12+.
What are the key properties of (E)-3-[4-[bis(2-acetyloxyethyl)amino]phenyl]-2-methylprop-2-enoic acid?
(E)-3-[4-[bis(2-acetyloxyethyl)amino]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 349.38 g/mol, XLogP of 2.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[bis(2-acetyloxyethyl)amino]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 170873135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).