(4-bromophenyl) acetate;2-[4-[ethyl(methyl)amino]phenyl]acetic acid

C19H22BrNO4 — CID 174987996

IUPAC(4-bromophenyl) acetate;2-[4-[ethyl(methyl)amino]phenyl]acetic acid
SMILESCC(=O)Oc1ccc(Br)cc1.CCN(C)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C11H15NO2.C8H7BrO2/c1-3-12(2)10-6-4-9(5-7-10)8-11(13)14;1-6(10)11-8-4-2-7(9)3-5-8/h4-7H,3,8H2,1-2H3,(H,13,14);2-5H,1H3
InChIKeyVJKUELWYKZTMMV-UHFFFAOYSA-N
MW408.29 g/mol
LogP4.14
Rot. Bonds5

About (4-bromophenyl) acetate;2-[4-[ethyl(methyl)amino]phenyl]acetic acid

(4-bromophenyl) acetate;2-[4-[ethyl(methyl)amino]phenyl]acetic acid (PubChem CID 174987996) has the molecular formula C19H22BrNO4 and a molecular weight of 408.29 g/mol. Its IUPAC name is (4-bromophenyl) acetate;2-[4-[ethyl(methyl)amino]phenyl]acetic acid.

Molecular Properties

Compound Name(4-bromophenyl) acetate;2-[4-[ethyl(methyl)amino]phenyl]acetic acid
PubChem CID174987996
Molecular FormulaC19H22BrNO4
Molecular Weight408.29 g/mol
Exact Mass407.07
IUPAC Name(4-bromophenyl) acetate;2-[4-[ethyl(methyl)amino]phenyl]acetic acid
SMILESCC(=O)Oc1ccc(Br)cc1.CCN(C)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C11H15NO2.C8H7BrO2/c1-3-12(2)10-6-4-9(5-7-10)8-11(13)14;1-6(10)11-8-4-2-7(9)3-5-8/h4-7H,3,8H2,1-2H3,(H,13,14);2-5H,1H3
InChIKeyVJKUELWYKZTMMV-UHFFFAOYSA-N
XLogP4.14
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) acetate;2-[4-[ethyl(methyl)amino]phenyl]acetic acid?
The IUPAC name of (4-bromophenyl) acetate;2-[4-[ethyl(methyl)amino]phenyl]acetic acid (CID 174987996) is (4-bromophenyl) acetate;2-[4-[ethyl(methyl)amino]phenyl]acetic acid.
What is the SMILES notation for (4-bromophenyl) acetate;2-[4-[ethyl(methyl)amino]phenyl]acetic acid?
The canonical SMILES for (4-bromophenyl) acetate;2-[4-[ethyl(methyl)amino]phenyl]acetic acid is CC(=O)Oc1ccc(Br)cc1.CCN(C)c1ccc(CC(=O)O)cc1.
What is the InChIKey of (4-bromophenyl) acetate;2-[4-[ethyl(methyl)amino]phenyl]acetic acid?
The InChIKey is VJKUELWYKZTMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2.C8H7BrO2/c1-3-12(2)10-6-4-9(5-7-10)8-11(13)14;1-6(10)11-8-4-2-7(9)3-5-8/h4-7H,3,8H2,1-2H3,(H,13,14);2-5H,1H3.
What are the key properties of (4-bromophenyl) acetate;2-[4-[ethyl(methyl)amino]phenyl]acetic acid?
(4-bromophenyl) acetate;2-[4-[ethyl(methyl)amino]phenyl]acetic acid has a molecular weight of 408.29 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) acetate;2-[4-[ethyl(methyl)amino]phenyl]acetic acid is sourced from PubChem (CID 174987996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).